Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9517825/Gau-93007.inp" -scrdir="/scratch/9517825/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 93012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-b037-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M037 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.79206 1.47826 -0.47063 1 2.14525 1.44961 -1.50882 1 0.96558 2.19792 -0.41027 1 2.60206 1.85158 0.16442 6 1.353 0.08139 0.01184 6 0.26628 -0.48282 -0.87467 1 0.33366 -0.29444 -1.94582 1 -1.15989 1.41495 -0.66857 6 -0.72582 -1.48032 -0.35896 1 -0.33186 -1.92803 0.56094 1 -0.87722 -2.29206 -1.08629 6 -2.12421 -0.88958 -0.04037 1 -2.72419 -0.73174 -0.94141 1 -2.67273 -1.55275 0.63935 6 2.56963 -0.86675 0.04384 1 2.26975 -1.86516 0.3779 1 3.02835 -0.94832 -0.94757 1 3.3153 -0.4793 0.74802 8 0.91074 0.15753 1.37956 1 -0.00162 0.50113 1.404 8 -2.04327 0.36229 0.6592 8 -2.07724 1.43461 -0.32029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.097 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,4) 1.0949 estimate D2E/DX2 ! ! R4 R(1,5) 1.5417 estimate D2E/DX2 ! ! R5 R(5,6) 1.5117 estimate D2E/DX2 ! ! R6 R(5,15) 1.5428 estimate D2E/DX2 ! ! R7 R(5,19) 1.4395 estimate D2E/DX2 ! ! R8 R(6,7) 1.0897 estimate D2E/DX2 ! ! R9 R(6,9) 1.4984 estimate D2E/DX2 ! ! R10 R(8,22) 0.9814 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.1004 estimate D2E/DX2 ! ! R13 R(9,12) 1.5511 estimate D2E/DX2 ! ! R14 R(12,13) 1.094 estimate D2E/DX2 ! ! R15 R(12,14) 1.0967 estimate D2E/DX2 ! ! R16 R(12,21) 1.4364 estimate D2E/DX2 ! ! R17 R(15,16) 1.0947 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0964 estimate D2E/DX2 ! ! R20 R(19,20) 0.9752 estimate D2E/DX2 ! ! R21 R(21,22) 1.4527 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.1566 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6409 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.3583 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.555 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.2502 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.7623 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.062 estimate D2E/DX2 ! ! A8 A(1,5,15) 109.8002 estimate D2E/DX2 ! ! A9 A(1,5,19) 109.6893 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.4687 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.8602 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.7788 estimate D2E/DX2 ! ! A13 A(5,6,7) 117.872 estimate D2E/DX2 ! ! A14 A(5,6,9) 121.5069 estimate D2E/DX2 ! ! A15 A(7,6,9) 119.6265 estimate D2E/DX2 ! ! A16 A(6,9,10) 108.8282 estimate D2E/DX2 ! ! A17 A(6,9,11) 110.7749 estimate D2E/DX2 ! ! A18 A(6,9,12) 114.4608 estimate D2E/DX2 ! ! A19 A(10,9,11) 107.6259 estimate D2E/DX2 ! ! A20 A(10,9,12) 107.8879 estimate D2E/DX2 ! ! A21 A(11,9,12) 107.0174 estimate D2E/DX2 ! ! A22 A(9,12,13) 112.3474 estimate D2E/DX2 ! ! A23 A(9,12,14) 110.3606 estimate D2E/DX2 ! ! A24 A(9,12,21) 112.4058 estimate D2E/DX2 ! ! A25 A(13,12,14) 108.8699 estimate D2E/DX2 ! ! A26 A(13,12,21) 107.837 estimate D2E/DX2 ! ! A27 A(14,12,21) 104.6762 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.537 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.9295 estimate D2E/DX2 ! ! A30 A(5,15,18) 109.4195 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.8435 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.2179 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.8326 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.2617 estimate D2E/DX2 ! ! A35 A(12,21,22) 108.2782 estimate D2E/DX2 ! ! A36 A(8,22,21) 101.6906 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -57.7176 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 64.7569 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 179.3886 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 63.0182 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -174.5072 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -59.8755 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -178.0612 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -55.5866 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 59.045 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 38.0197 estimate D2E/DX2 ! ! D11 D(1,5,6,9) -153.4364 estimate D2E/DX2 ! ! D12 D(15,5,6,7) -84.0668 estimate D2E/DX2 ! ! D13 D(15,5,6,9) 84.4771 estimate D2E/DX2 ! ! D14 D(19,5,6,7) 160.2359 estimate D2E/DX2 ! ! D15 D(19,5,6,9) -31.2202 estimate D2E/DX2 ! ! D16 D(1,5,15,16) -179.5739 estimate D2E/DX2 ! ! D17 D(1,5,15,17) -58.7406 estimate D2E/DX2 ! ! D18 D(1,5,15,18) 61.3444 estimate D2E/DX2 ! ! D19 D(6,5,15,16) -56.7483 estimate D2E/DX2 ! ! D20 D(6,5,15,17) 64.0851 estimate D2E/DX2 ! ! D21 D(6,5,15,18) -175.8299 estimate D2E/DX2 ! ! D22 D(19,5,15,16) 62.6951 estimate D2E/DX2 ! ! D23 D(19,5,15,17) -176.4716 estimate D2E/DX2 ! ! D24 D(19,5,15,18) -56.3866 estimate D2E/DX2 ! ! D25 D(1,5,19,20) 79.8852 estimate D2E/DX2 ! ! D26 D(6,5,19,20) -43.1278 estimate D2E/DX2 ! ! D27 D(15,5,19,20) -162.3082 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -18.1863 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -136.3194 estimate D2E/DX2 ! ! D30 D(5,6,9,12) 102.5861 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 150.1608 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 32.0277 estimate D2E/DX2 ! ! D33 D(7,6,9,12) -89.0668 estimate D2E/DX2 ! ! D34 D(6,9,12,13) 78.0841 estimate D2E/DX2 ! ! D35 D(6,9,12,14) -160.2106 estimate D2E/DX2 ! ! D36 D(6,9,12,21) -43.7672 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -160.6248 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -38.9195 estimate D2E/DX2 ! ! D39 D(10,9,12,21) 77.5239 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -45.0598 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 76.6455 estimate D2E/DX2 ! ! D42 D(11,9,12,21) -166.9111 estimate D2E/DX2 ! ! D43 D(9,12,21,22) 92.8844 estimate D2E/DX2 ! ! D44 D(13,12,21,22) -31.4971 estimate D2E/DX2 ! ! D45 D(14,12,21,22) -147.3132 estimate D2E/DX2 ! ! D46 D(12,21,22,8) -77.5053 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792058 1.478263 -0.470629 2 1 0 2.145252 1.449612 -1.508818 3 1 0 0.965581 2.197922 -0.410271 4 1 0 2.602055 1.851582 0.164415 5 6 0 1.352998 0.081386 0.011841 6 6 0 0.266284 -0.482819 -0.874665 7 1 0 0.333660 -0.294437 -1.945823 8 1 0 -1.159894 1.414954 -0.668574 9 6 0 -0.725816 -1.480315 -0.358960 10 1 0 -0.331862 -1.928029 0.560938 11 1 0 -0.877221 -2.292059 -1.086286 12 6 0 -2.124206 -0.889577 -0.040369 13 1 0 -2.724189 -0.731743 -0.941407 14 1 0 -2.672734 -1.552746 0.639348 15 6 0 2.569632 -0.866751 0.043842 16 1 0 2.269752 -1.865164 0.377904 17 1 0 3.028347 -0.948323 -0.947565 18 1 0 3.315299 -0.479295 0.748018 19 8 0 0.910743 0.157533 1.379558 20 1 0 -0.001617 0.501127 1.403998 21 8 0 -2.043266 0.362293 0.659199 22 8 0 -2.077244 1.434609 -0.320287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096997 0.000000 3 H 1.097550 1.777188 0.000000 4 H 1.094871 1.780437 1.768689 0.000000 5 C 1.541693 2.193653 2.192714 2.171869 0.000000 6 C 2.517355 2.768928 2.809101 3.461927 1.511677 7 H 2.728660 2.552361 2.994845 3.768835 2.238915 8 H 2.959258 3.410455 2.279781 3.877728 2.925063 9 C 3.886559 4.260244 4.048813 4.738163 2.626380 10 H 4.144634 4.672092 4.432841 4.801100 2.679181 11 H 4.660409 4.828455 4.900290 5.553321 3.437005 12 C 4.596620 5.084921 4.383636 5.467489 3.610601 13 H 5.049975 5.365792 4.741249 6.022067 4.265362 14 H 5.509395 6.069741 5.329779 6.295904 4.389837 15 C 2.523567 2.820707 3.488756 2.721199 1.542785 16 H 3.482342 3.816145 4.339441 3.737674 2.182544 17 H 2.764814 2.616286 3.800335 3.042646 2.188048 18 H 2.763584 3.191081 3.745704 2.506451 2.169549 19 O 2.438080 3.396498 2.714716 2.684569 1.439457 20 H 2.772416 3.740744 2.665738 3.184243 1.987276 21 O 4.151098 4.840066 3.683268 4.903244 3.468802 22 O 3.872468 4.386605 3.138396 4.722779 3.702443 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 H 2.382855 2.604628 0.000000 9 C 1.498403 2.246537 2.943954 0.000000 10 H 2.123056 3.065191 3.656894 1.096294 0.000000 11 H 2.150753 2.489082 3.741167 1.100389 1.772930 12 C 2.564360 3.166394 2.575927 1.551118 2.156954 13 H 3.001557 3.248158 2.670162 2.212035 3.067795 14 H 3.474882 4.159911 3.578629 2.189145 2.372060 15 C 2.509277 3.047274 4.429794 3.376194 3.132470 16 H 2.737461 3.408129 4.859708 3.108779 2.608802 17 H 2.801964 2.947104 4.817082 3.837084 3.811353 18 H 3.453926 4.022577 5.061844 4.307906 3.928818 19 O 2.430411 3.405211 3.172300 2.895396 2.561986 20 H 2.496443 3.459282 2.544060 2.749290 2.592414 21 O 2.898443 3.587090 1.910870 2.483451 2.860793 22 O 3.078309 3.382961 0.981438 3.213197 3.889762 11 12 13 14 15 11 H 0.000000 12 C 2.148458 0.000000 13 H 2.422162 1.093966 0.000000 14 H 2.597742 1.096673 1.781988 0.000000 15 C 3.897369 4.694649 5.386417 5.320490 0.000000 16 H 3.497075 4.520353 5.288163 4.959246 1.094694 17 H 4.132594 5.232137 5.756615 5.948609 1.095427 18 H 4.922195 5.511633 6.276408 6.084459 1.096360 19 O 3.908670 3.510491 4.403456 4.039093 2.363304 20 H 3.843187 2.919869 3.799117 3.455134 3.214411 21 O 3.384075 1.436358 2.054875 2.015936 4.813319 22 O 3.989344 2.341453 2.344655 3.193712 5.198298 16 17 18 19 20 16 H 0.000000 17 H 1.781273 0.000000 18 H 1.775045 1.782507 0.000000 19 O 2.634676 3.335066 2.566375 0.000000 20 H 3.436760 4.100175 3.520436 0.975220 0.000000 21 O 4.862388 5.479112 5.424977 3.047460 2.177689 22 O 5.502031 5.669118 5.820981 3.667215 2.855306 21 22 21 O 0.000000 22 O 1.452725 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792058 1.478263 -0.470629 2 1 0 2.145252 1.449612 -1.508818 3 1 0 0.965581 2.197922 -0.410271 4 1 0 2.602055 1.851582 0.164415 5 6 0 1.352998 0.081386 0.011841 6 6 0 0.266284 -0.482819 -0.874665 7 1 0 0.333660 -0.294437 -1.945823 8 1 0 -1.159894 1.414954 -0.668574 9 6 0 -0.725816 -1.480315 -0.358960 10 1 0 -0.331862 -1.928029 0.560938 11 1 0 -0.877221 -2.292059 -1.086286 12 6 0 -2.124206 -0.889577 -0.040369 13 1 0 -2.724189 -0.731743 -0.941407 14 1 0 -2.672734 -1.552746 0.639348 15 6 0 2.569632 -0.866751 0.043842 16 1 0 2.269752 -1.865164 0.377904 17 1 0 3.028347 -0.948323 -0.947565 18 1 0 3.315299 -0.479295 0.748018 19 8 0 0.910743 0.157533 1.379558 20 1 0 -0.001617 0.501127 1.403998 21 8 0 -2.043266 0.362293 0.659199 22 8 0 -2.077244 1.434609 -0.320287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773154 1.0741874 0.9298992 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.6598076129 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.6446412377 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.016408808 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32572 -19.31805 -19.24664 -10.35826 -10.35105 Alpha occ. eigenvalues -- -10.31164 -10.30414 -10.28416 -10.28086 -1.23049 Alpha occ. eigenvalues -- -1.11946 -1.02223 -0.91224 -0.86826 -0.79475 Alpha occ. eigenvalues -- -0.78237 -0.70949 -0.66233 -0.63375 -0.59731 Alpha occ. eigenvalues -- -0.57459 -0.56649 -0.54427 -0.52794 -0.52125 Alpha occ. eigenvalues -- -0.50254 -0.49175 -0.47788 -0.47224 -0.45413 Alpha occ. eigenvalues -- -0.44038 -0.43691 -0.41189 -0.40054 -0.37509 Alpha occ. eigenvalues -- -0.36586 -0.28997 Alpha virt. eigenvalues -- 0.02580 0.03280 0.03754 0.04064 0.05268 Alpha virt. eigenvalues -- 0.05363 0.05392 0.05871 0.06314 0.07015 Alpha virt. eigenvalues -- 0.07660 0.07834 0.08500 0.08925 0.09991 Alpha virt. eigenvalues -- 0.10821 0.11039 0.11497 0.11716 0.12359 Alpha virt. eigenvalues -- 0.12784 0.12997 0.13269 0.13420 0.14171 Alpha virt. eigenvalues -- 0.14418 0.14879 0.15190 0.15407 0.15823 Alpha virt. eigenvalues -- 0.16267 0.17189 0.17525 0.18182 0.18680 Alpha virt. eigenvalues -- 0.19055 0.19331 0.19894 0.20757 0.21449 Alpha virt. eigenvalues -- 0.22013 0.22741 0.23087 0.23382 0.23848 Alpha virt. eigenvalues -- 0.24100 0.24401 0.24833 0.25054 0.25678 Alpha virt. eigenvalues -- 0.26213 0.26540 0.27377 0.27806 0.28176 Alpha virt. eigenvalues -- 0.28656 0.29322 0.29916 0.30405 0.31051 Alpha virt. eigenvalues -- 0.31187 0.31931 0.32507 0.32753 0.33085 Alpha virt. eigenvalues -- 0.33475 0.34075 0.34799 0.35339 0.35631 Alpha virt. eigenvalues -- 0.36002 0.36438 0.37232 0.37756 0.37914 Alpha virt. eigenvalues -- 0.38248 0.38544 0.39113 0.39294 0.40309 Alpha virt. eigenvalues -- 0.40587 0.40994 0.41258 0.41697 0.42016 Alpha virt. eigenvalues -- 0.42080 0.42467 0.42742 0.43329 0.43447 Alpha virt. eigenvalues -- 0.44391 0.44922 0.45474 0.45607 0.45944 Alpha virt. eigenvalues -- 0.46451 0.47176 0.47866 0.48330 0.48875 Alpha virt. eigenvalues -- 0.49071 0.49973 0.50131 0.50476 0.50899 Alpha virt. eigenvalues -- 0.51628 0.52607 0.53092 0.53528 0.54342 Alpha virt. eigenvalues -- 0.54531 0.54773 0.54836 0.55049 0.55918 Alpha virt. eigenvalues -- 0.56150 0.56868 0.57245 0.57629 0.58527 Alpha virt. eigenvalues -- 0.58695 0.59229 0.59484 0.59744 0.60513 Alpha virt. eigenvalues -- 0.61374 0.62462 0.62622 0.63075 0.63386 Alpha virt. eigenvalues -- 0.64417 0.65555 0.66097 0.66481 0.67400 Alpha virt. eigenvalues -- 0.68017 0.68206 0.69037 0.70314 0.70757 Alpha virt. eigenvalues -- 0.71601 0.72129 0.72851 0.73073 0.73324 Alpha virt. eigenvalues -- 0.74734 0.75541 0.76634 0.77553 0.77906 Alpha virt. eigenvalues -- 0.78348 0.79360 0.79759 0.80093 0.80923 Alpha virt. eigenvalues -- 0.81308 0.82012 0.82908 0.83583 0.83851 Alpha virt. eigenvalues -- 0.84321 0.85114 0.86099 0.86693 0.86935 Alpha virt. eigenvalues -- 0.87129 0.87740 0.88345 0.89677 0.90043 Alpha virt. eigenvalues -- 0.90500 0.91046 0.91325 0.92070 0.92523 Alpha virt. eigenvalues -- 0.93052 0.94193 0.94370 0.95369 0.95494 Alpha virt. eigenvalues -- 0.95953 0.96572 0.97527 0.97761 0.98167 Alpha virt. eigenvalues -- 0.98731 0.99692 1.00094 1.00712 1.01216 Alpha virt. eigenvalues -- 1.01888 1.02666 1.02957 1.03908 1.04462 Alpha virt. eigenvalues -- 1.04872 1.05736 1.06302 1.06744 1.07723 Alpha virt. eigenvalues -- 1.07758 1.08331 1.09275 1.09927 1.10870 Alpha virt. eigenvalues -- 1.11026 1.11455 1.12204 1.12408 1.12782 Alpha virt. eigenvalues -- 1.13925 1.14420 1.15530 1.16070 1.17201 Alpha virt. eigenvalues -- 1.17833 1.17952 1.18491 1.19260 1.19624 Alpha virt. eigenvalues -- 1.20439 1.21020 1.21670 1.23011 1.24102 Alpha virt. eigenvalues -- 1.24534 1.25230 1.26234 1.26892 1.27418 Alpha virt. eigenvalues -- 1.27757 1.28857 1.29002 1.29851 1.30930 Alpha virt. eigenvalues -- 1.31299 1.32216 1.33035 1.33363 1.34272 Alpha virt. eigenvalues -- 1.34750 1.35313 1.36303 1.37290 1.37858 Alpha virt. eigenvalues -- 1.38166 1.39373 1.40112 1.40622 1.41383 Alpha virt. eigenvalues -- 1.42086 1.42246 1.43480 1.44260 1.45291 Alpha virt. eigenvalues -- 1.45627 1.46906 1.47731 1.47957 1.48995 Alpha virt. eigenvalues -- 1.49386 1.50106 1.50712 1.51388 1.51816 Alpha virt. eigenvalues -- 1.52342 1.53091 1.53586 1.55224 1.55364 Alpha virt. eigenvalues -- 1.56311 1.57174 1.57689 1.58220 1.58840 Alpha virt. eigenvalues -- 1.59271 1.60320 1.60940 1.61278 1.62290 Alpha virt. eigenvalues -- 1.62961 1.63172 1.63488 1.64323 1.64848 Alpha virt. eigenvalues -- 1.65625 1.66351 1.66756 1.67297 1.68162 Alpha virt. eigenvalues -- 1.68530 1.69515 1.69870 1.70960 1.71898 Alpha virt. eigenvalues -- 1.72512 1.74035 1.74350 1.75228 1.75951 Alpha virt. eigenvalues -- 1.76714 1.76772 1.77329 1.78208 1.78860 Alpha virt. eigenvalues -- 1.79777 1.80467 1.80746 1.81521 1.82426 Alpha virt. eigenvalues -- 1.84461 1.85114 1.85881 1.86731 1.87381 Alpha virt. eigenvalues -- 1.88634 1.89458 1.90120 1.91523 1.92326 Alpha virt. eigenvalues -- 1.92930 1.93594 1.94157 1.94883 1.96864 Alpha virt. eigenvalues -- 1.97593 1.98601 1.98760 1.99921 2.01072 Alpha virt. eigenvalues -- 2.02011 2.02398 2.03823 2.04558 2.06774 Alpha virt. eigenvalues -- 2.07004 2.07426 2.09490 2.10121 2.10848 Alpha virt. eigenvalues -- 2.11698 2.12146 2.13348 2.13904 2.14169 Alpha virt. eigenvalues -- 2.16614 2.17152 2.17710 2.17982 2.18702 Alpha virt. eigenvalues -- 2.18979 2.20447 2.22470 2.23259 2.24059 Alpha virt. eigenvalues -- 2.24496 2.26145 2.27237 2.27940 2.29684 Alpha virt. eigenvalues -- 2.30142 2.31037 2.33147 2.34639 2.36041 Alpha virt. eigenvalues -- 2.36913 2.37928 2.38830 2.40711 2.41526 Alpha virt. eigenvalues -- 2.43443 2.43983 2.45368 2.47374 2.48756 Alpha virt. eigenvalues -- 2.50877 2.51862 2.55201 2.55839 2.57284 Alpha virt. eigenvalues -- 2.59287 2.61289 2.62063 2.63284 2.65072 Alpha virt. eigenvalues -- 2.67793 2.68892 2.70843 2.71867 2.73134 Alpha virt. eigenvalues -- 2.74524 2.76417 2.78294 2.82417 2.83945 Alpha virt. eigenvalues -- 2.84471 2.86810 2.87813 2.89889 2.92961 Alpha virt. eigenvalues -- 2.94506 2.94767 2.97310 2.99385 3.01812 Alpha virt. eigenvalues -- 3.02161 3.04680 3.07341 3.07893 3.10050 Alpha virt. eigenvalues -- 3.10497 3.11882 3.15086 3.15694 3.18877 Alpha virt. eigenvalues -- 3.20672 3.21917 3.23437 3.25248 3.26605 Alpha virt. eigenvalues -- 3.28764 3.29015 3.31761 3.32461 3.34171 Alpha virt. eigenvalues -- 3.35743 3.35898 3.37990 3.38835 3.40412 Alpha virt. eigenvalues -- 3.43174 3.44323 3.45766 3.46158 3.47139 Alpha virt. eigenvalues -- 3.47402 3.48819 3.49876 3.51450 3.51701 Alpha virt. eigenvalues -- 3.51903 3.52763 3.54867 3.56162 3.57196 Alpha virt. eigenvalues -- 3.57666 3.59165 3.59864 3.61435 3.63572 Alpha virt. eigenvalues -- 3.63643 3.64968 3.65381 3.65478 3.67383 Alpha virt. eigenvalues -- 3.67978 3.70060 3.70749 3.71574 3.71986 Alpha virt. eigenvalues -- 3.73580 3.75229 3.75789 3.76794 3.77727 Alpha virt. eigenvalues -- 3.78476 3.80050 3.80665 3.82278 3.82584 Alpha virt. eigenvalues -- 3.83030 3.85055 3.85570 3.86221 3.87150 Alpha virt. eigenvalues -- 3.89255 3.91202 3.92111 3.94389 3.95335 Alpha virt. eigenvalues -- 3.96580 3.97709 3.99213 4.00051 4.01433 Alpha virt. eigenvalues -- 4.02217 4.03864 4.04629 4.05781 4.06725 Alpha virt. eigenvalues -- 4.07624 4.07875 4.09630 4.10434 4.11026 Alpha virt. eigenvalues -- 4.12301 4.14243 4.14652 4.15327 4.16336 Alpha virt. eigenvalues -- 4.17638 4.19449 4.19921 4.21842 4.22082 Alpha virt. eigenvalues -- 4.23269 4.24140 4.26387 4.28536 4.29274 Alpha virt. eigenvalues -- 4.29889 4.33757 4.34207 4.35834 4.36337 Alpha virt. eigenvalues -- 4.38813 4.39823 4.40242 4.41809 4.42227 Alpha virt. eigenvalues -- 4.43471 4.45263 4.47216 4.48882 4.50889 Alpha virt. eigenvalues -- 4.51249 4.53132 4.55106 4.55952 4.57645 Alpha virt. eigenvalues -- 4.58113 4.60376 4.60819 4.62981 4.63989 Alpha virt. eigenvalues -- 4.64334 4.66613 4.67520 4.68219 4.68463 Alpha virt. eigenvalues -- 4.70688 4.71627 4.73442 4.74590 4.76961 Alpha virt. eigenvalues -- 4.78962 4.79795 4.81306 4.82902 4.83509 Alpha virt. eigenvalues -- 4.85484 4.86348 4.88475 4.89053 4.90181 Alpha virt. eigenvalues -- 4.92806 4.93734 4.94307 4.95945 4.96280 Alpha virt. eigenvalues -- 4.99681 5.00219 5.02669 5.03601 5.04621 Alpha virt. eigenvalues -- 5.06813 5.08181 5.08769 5.10582 5.10741 Alpha virt. eigenvalues -- 5.13143 5.14267 5.15572 5.16130 5.17276 Alpha virt. eigenvalues -- 5.17815 5.18774 5.20267 5.22195 5.23882 Alpha virt. eigenvalues -- 5.25775 5.25951 5.28127 5.29195 5.30135 Alpha virt. eigenvalues -- 5.31775 5.32711 5.35817 5.37427 5.39099 Alpha virt. eigenvalues -- 5.40150 5.41221 5.43408 5.44406 5.45663 Alpha virt. eigenvalues -- 5.48066 5.50498 5.53630 5.55364 5.55802 Alpha virt. eigenvalues -- 5.58765 5.61767 5.65049 5.69830 5.75547 Alpha virt. eigenvalues -- 5.78876 5.80970 5.82444 5.83597 5.85240 Alpha virt. eigenvalues -- 5.86727 5.89239 5.91481 5.93084 5.94895 Alpha virt. eigenvalues -- 5.96543 6.00146 6.01788 6.06468 6.08732 Alpha virt. eigenvalues -- 6.12035 6.14557 6.28568 6.29924 6.42775 Alpha virt. eigenvalues -- 6.43289 6.49541 6.50489 6.51522 6.55847 Alpha virt. eigenvalues -- 6.57748 6.59963 6.61209 6.64885 6.67237 Alpha virt. eigenvalues -- 6.69563 6.71283 6.74100 6.75484 6.79953 Alpha virt. eigenvalues -- 6.81481 6.86769 6.90391 6.91105 6.97681 Alpha virt. eigenvalues -- 7.01596 7.03196 7.04655 7.06115 7.08467 Alpha virt. eigenvalues -- 7.11798 7.16219 7.21733 7.25291 7.26058 Alpha virt. eigenvalues -- 7.35194 7.38514 7.40305 7.53519 7.59188 Alpha virt. eigenvalues -- 7.66989 7.71680 7.77869 7.98953 8.08409 Alpha virt. eigenvalues -- 8.29887 8.35332 14.59164 15.32129 16.53049 Alpha virt. eigenvalues -- 16.65173 17.19808 17.57356 17.82948 18.21619 Alpha virt. eigenvalues -- 19.17456 Beta occ. eigenvalues -- -19.32577 -19.31734 -19.24627 -10.35901 -10.34990 Beta occ. eigenvalues -- -10.30487 -10.30086 -10.28374 -10.27989 -1.22959 Beta occ. eigenvalues -- -1.11803 -1.02081 -0.89926 -0.86488 -0.79247 Beta occ. eigenvalues -- -0.76716 -0.70428 -0.65660 -0.63099 -0.59337 Beta occ. eigenvalues -- -0.56847 -0.56297 -0.54173 -0.52330 -0.51548 Beta occ. eigenvalues -- -0.49810 -0.48874 -0.47409 -0.47074 -0.45180 Beta occ. eigenvalues -- -0.43811 -0.43370 -0.40494 -0.39708 -0.37184 Beta occ. eigenvalues -- -0.36214 Beta virt. eigenvalues -- -0.00941 0.02832 0.03463 0.03925 0.04373 Beta virt. eigenvalues -- 0.05419 0.05505 0.05598 0.05970 0.06445 Beta virt. eigenvalues -- 0.07135 0.07808 0.08021 0.08613 0.09026 Beta virt. eigenvalues -- 0.10096 0.10943 0.11203 0.11665 0.11867 Beta virt. eigenvalues -- 0.12827 0.12923 0.13132 0.13506 0.13602 Beta virt. eigenvalues -- 0.14261 0.14564 0.15101 0.15288 0.15687 Beta virt. eigenvalues -- 0.15953 0.16420 0.17328 0.17634 0.18330 Beta virt. eigenvalues -- 0.18813 0.19236 0.19446 0.20002 0.20912 Beta virt. eigenvalues -- 0.21584 0.22201 0.22941 0.23200 0.23619 Beta virt. eigenvalues -- 0.23958 0.24271 0.24812 0.25108 0.25377 Beta virt. eigenvalues -- 0.25803 0.26325 0.26767 0.27552 0.27994 Beta virt. eigenvalues -- 0.28281 0.28868 0.29452 0.30063 0.30524 Beta virt. eigenvalues -- 0.31193 0.31323 0.32229 0.32611 0.32907 Beta virt. eigenvalues -- 0.33234 0.33598 0.34198 0.34939 0.35535 Beta virt. eigenvalues -- 0.35738 0.36098 0.36645 0.37425 0.37860 Beta virt. eigenvalues -- 0.38001 0.38416 0.38877 0.39232 0.39474 Beta virt. eigenvalues -- 0.40416 0.40777 0.41072 0.41292 0.41822 Beta virt. eigenvalues -- 0.42131 0.42399 0.42568 0.42875 0.43422 Beta virt. eigenvalues -- 0.43805 0.44516 0.45030 0.45640 0.45757 Beta virt. eigenvalues -- 0.45989 0.46531 0.47229 0.47992 0.48441 Beta virt. eigenvalues -- 0.49130 0.49221 0.50064 0.50296 0.50535 Beta virt. eigenvalues -- 0.51175 0.51752 0.52696 0.53196 0.53611 Beta virt. eigenvalues -- 0.54393 0.54618 0.54910 0.54966 0.55238 Beta virt. eigenvalues -- 0.56012 0.56257 0.56950 0.57365 0.57780 Beta virt. eigenvalues -- 0.58656 0.58746 0.59279 0.59498 0.59851 Beta virt. eigenvalues -- 0.60613 0.61464 0.62597 0.62744 0.63300 Beta virt. eigenvalues -- 0.63478 0.64702 0.65569 0.66133 0.66544 Beta virt. eigenvalues -- 0.67424 0.68054 0.68270 0.69201 0.70380 Beta virt. eigenvalues -- 0.70904 0.71658 0.72216 0.72886 0.73086 Beta virt. eigenvalues -- 0.73420 0.74776 0.75615 0.76768 0.77575 Beta virt. eigenvalues -- 0.77943 0.78351 0.79396 0.79860 0.80146 Beta virt. eigenvalues -- 0.81043 0.81526 0.82129 0.82956 0.83635 Beta virt. eigenvalues -- 0.83966 0.84583 0.85124 0.86188 0.86750 Beta virt. eigenvalues -- 0.86960 0.87174 0.87799 0.88395 0.89701 Beta virt. eigenvalues -- 0.90122 0.90550 0.91110 0.91354 0.92115 Beta virt. eigenvalues -- 0.92593 0.93118 0.94274 0.94554 0.95463 Beta virt. eigenvalues -- 0.95506 0.96022 0.96600 0.97564 0.97904 Beta virt. eigenvalues -- 0.98192 0.98746 0.99887 1.00169 1.00726 Beta virt. eigenvalues -- 1.01264 1.02008 1.02732 1.03081 1.03844 Beta virt. eigenvalues -- 1.04560 1.04911 1.05739 1.06292 1.06909 Beta virt. eigenvalues -- 1.07765 1.07893 1.08441 1.09302 1.09967 Beta virt. eigenvalues -- 1.10912 1.11036 1.11602 1.12291 1.12396 Beta virt. eigenvalues -- 1.12932 1.14116 1.14487 1.15595 1.16162 Beta virt. eigenvalues -- 1.17236 1.17821 1.18063 1.18597 1.19306 Beta virt. eigenvalues -- 1.19866 1.20487 1.21042 1.21695 1.22992 Beta virt. eigenvalues -- 1.24140 1.24544 1.25299 1.26292 1.26928 Beta virt. eigenvalues -- 1.27440 1.27841 1.28907 1.29126 1.29935 Beta virt. eigenvalues -- 1.30975 1.31422 1.32250 1.33174 1.33376 Beta virt. eigenvalues -- 1.34454 1.35060 1.35556 1.36372 1.37369 Beta virt. eigenvalues -- 1.37935 1.38221 1.39391 1.40187 1.40679 Beta virt. eigenvalues -- 1.41525 1.42082 1.42339 1.43511 1.44363 Beta virt. eigenvalues -- 1.45327 1.45743 1.46938 1.47806 1.47989 Beta virt. eigenvalues -- 1.49144 1.49481 1.50167 1.50789 1.51469 Beta virt. eigenvalues -- 1.51945 1.52473 1.53156 1.53721 1.55298 Beta virt. eigenvalues -- 1.55546 1.56331 1.57359 1.57722 1.58328 Beta virt. eigenvalues -- 1.58905 1.59439 1.60364 1.61068 1.61329 Beta virt. eigenvalues -- 1.62375 1.63052 1.63232 1.63526 1.64405 Beta virt. eigenvalues -- 1.64851 1.65750 1.66486 1.66814 1.67435 Beta virt. eigenvalues -- 1.68202 1.68723 1.69603 1.70014 1.71173 Beta virt. eigenvalues -- 1.71985 1.72682 1.74148 1.74465 1.75322 Beta virt. eigenvalues -- 1.76078 1.76855 1.76959 1.77462 1.78265 Beta virt. eigenvalues -- 1.79044 1.80089 1.80834 1.81078 1.81599 Beta virt. eigenvalues -- 1.82612 1.84669 1.85319 1.86011 1.86774 Beta virt. eigenvalues -- 1.87473 1.88841 1.89793 1.90218 1.91672 Beta virt. eigenvalues -- 1.92516 1.93117 1.93715 1.94181 1.95149 Beta virt. eigenvalues -- 1.96992 1.97686 1.98842 1.98864 2.00209 Beta virt. eigenvalues -- 2.01095 2.02215 2.02557 2.03908 2.04620 Beta virt. eigenvalues -- 2.07110 2.07259 2.07666 2.09833 2.10203 Beta virt. eigenvalues -- 2.11022 2.11849 2.12260 2.13512 2.13966 Beta virt. eigenvalues -- 2.14368 2.16807 2.17348 2.17818 2.18058 Beta virt. eigenvalues -- 2.18919 2.19026 2.20631 2.22658 2.23411 Beta virt. eigenvalues -- 2.24367 2.24699 2.26449 2.27455 2.28153 Beta virt. eigenvalues -- 2.29786 2.30309 2.31293 2.33295 2.34833 Beta virt. eigenvalues -- 2.36198 2.37162 2.38050 2.38966 2.40889 Beta virt. eigenvalues -- 2.41824 2.43694 2.44186 2.45651 2.47482 Beta virt. eigenvalues -- 2.49008 2.51094 2.52081 2.55431 2.55969 Beta virt. eigenvalues -- 2.57374 2.59401 2.61381 2.62123 2.63447 Beta virt. eigenvalues -- 2.65219 2.68043 2.69300 2.71095 2.72055 Beta virt. eigenvalues -- 2.73290 2.74760 2.76511 2.78465 2.82540 Beta virt. eigenvalues -- 2.84014 2.84659 2.86906 2.87945 2.90098 Beta virt. eigenvalues -- 2.93238 2.94641 2.95065 2.97446 2.99629 Beta virt. eigenvalues -- 3.02103 3.02333 3.04810 3.07444 3.08094 Beta virt. eigenvalues -- 3.10311 3.10667 3.12164 3.15287 3.16082 Beta virt. eigenvalues -- 3.19364 3.20959 3.22030 3.23780 3.25660 Beta virt. eigenvalues -- 3.26848 3.29010 3.29505 3.32084 3.32851 Beta virt. eigenvalues -- 3.34540 3.36008 3.36272 3.38641 3.38977 Beta virt. eigenvalues -- 3.40646 3.43760 3.44694 3.46036 3.46478 Beta virt. eigenvalues -- 3.47619 3.48160 3.49292 3.50359 3.51812 Beta virt. eigenvalues -- 3.51992 3.52430 3.53262 3.55291 3.56486 Beta virt. eigenvalues -- 3.57538 3.58315 3.59778 3.60193 3.62062 Beta virt. eigenvalues -- 3.63879 3.64303 3.65343 3.65783 3.66041 Beta virt. eigenvalues -- 3.67723 3.68281 3.70609 3.70980 3.72255 Beta virt. eigenvalues -- 3.72617 3.73926 3.75561 3.76102 3.77036 Beta virt. eigenvalues -- 3.78300 3.78872 3.80402 3.81304 3.82768 Beta virt. eigenvalues -- 3.83043 3.83589 3.85544 3.86363 3.86895 Beta virt. eigenvalues -- 3.87609 3.89590 3.91421 3.92303 3.94683 Beta virt. eigenvalues -- 3.95641 3.96803 3.98116 3.99495 4.00397 Beta virt. eigenvalues -- 4.01738 4.02653 4.04316 4.04798 4.05912 Beta virt. eigenvalues -- 4.07055 4.07804 4.08305 4.10026 4.10865 Beta virt. eigenvalues -- 4.11197 4.12484 4.14753 4.15109 4.15771 Beta virt. eigenvalues -- 4.16602 4.17949 4.19704 4.20261 4.22085 Beta virt. eigenvalues -- 4.22340 4.23541 4.24384 4.26901 4.28862 Beta virt. eigenvalues -- 4.29489 4.30125 4.34112 4.34427 4.36377 Beta virt. eigenvalues -- 4.36985 4.38952 4.40217 4.40504 4.41983 Beta virt. eigenvalues -- 4.42607 4.43668 4.45439 4.47569 4.49148 Beta virt. eigenvalues -- 4.51019 4.51517 4.53349 4.55320 4.56363 Beta virt. eigenvalues -- 4.57741 4.58249 4.60639 4.61135 4.63127 Beta virt. eigenvalues -- 4.64198 4.64437 4.66793 4.67783 4.68330 Beta virt. eigenvalues -- 4.68684 4.70828 4.71773 4.73935 4.74672 Beta virt. eigenvalues -- 4.77199 4.79276 4.79959 4.81463 4.83168 Beta virt. eigenvalues -- 4.83683 4.85679 4.86678 4.88638 4.89299 Beta virt. eigenvalues -- 4.90365 4.92951 4.93915 4.94640 4.96111 Beta virt. eigenvalues -- 4.96436 4.99893 5.00574 5.02789 5.03788 Beta virt. eigenvalues -- 5.04886 5.07099 5.08301 5.08923 5.10698 Beta virt. eigenvalues -- 5.11007 5.13280 5.14499 5.15740 5.16213 Beta virt. eigenvalues -- 5.17503 5.17976 5.18949 5.20546 5.22364 Beta virt. eigenvalues -- 5.24016 5.25863 5.26092 5.28517 5.29323 Beta virt. eigenvalues -- 5.30260 5.31872 5.32859 5.36004 5.37539 Beta virt. eigenvalues -- 5.39310 5.40343 5.41416 5.43532 5.44540 Beta virt. eigenvalues -- 5.45814 5.48244 5.50687 5.53835 5.55495 Beta virt. eigenvalues -- 5.55886 5.58915 5.62060 5.65244 5.70038 Beta virt. eigenvalues -- 5.75876 5.79080 5.81071 5.82558 5.83812 Beta virt. eigenvalues -- 5.85526 5.87056 5.89331 5.91712 5.93182 Beta virt. eigenvalues -- 5.95034 5.96712 6.00226 6.01955 6.06564 Beta virt. eigenvalues -- 6.08858 6.12148 6.14731 6.28696 6.29981 Beta virt. eigenvalues -- 6.42843 6.43360 6.49879 6.50608 6.51615 Beta virt. eigenvalues -- 6.55916 6.57823 6.60167 6.61275 6.64948 Beta virt. eigenvalues -- 6.67368 6.69612 6.71357 6.74151 6.75541 Beta virt. eigenvalues -- 6.80019 6.81531 6.86810 6.90459 6.91143 Beta virt. eigenvalues -- 6.97753 7.01679 7.03249 7.04792 7.06169 Beta virt. eigenvalues -- 7.08505 7.11877 7.16299 7.21844 7.25369 Beta virt. eigenvalues -- 7.26133 7.35294 7.38598 7.40346 7.53636 Beta virt. eigenvalues -- 7.59265 7.67036 7.71754 7.77930 7.99008 Beta virt. eigenvalues -- 8.08544 8.29946 8.35389 14.59196 15.32209 Beta virt. eigenvalues -- 16.54116 16.65234 17.19882 17.57521 17.83106 Beta virt. eigenvalues -- 18.21797 19.18104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.775447 0.407172 0.449549 0.490602 -0.373005 -0.085781 2 H 0.407172 0.368698 0.002633 0.007557 -0.005114 -0.036557 3 H 0.449549 0.002633 0.393372 -0.013468 -0.092478 -0.046243 4 H 0.490602 0.007557 -0.013468 0.396072 -0.045458 -0.002325 5 C -0.373005 -0.005114 -0.092478 -0.045458 5.509812 -0.006170 6 C -0.085781 -0.036557 -0.046243 -0.002325 -0.006170 7.585875 7 H -0.067693 0.003881 -0.011596 -0.002604 -0.017706 -0.113687 8 H -0.014502 -0.002195 -0.008803 0.000021 0.006803 0.074355 9 C -0.008077 0.013256 0.007661 -0.003452 0.082661 -0.308507 10 H -0.008186 0.001231 -0.000325 -0.001687 -0.016605 -0.026686 11 H 0.009303 0.000998 0.001455 0.000583 0.013687 -0.119584 12 C -0.008129 -0.000238 -0.001986 0.001915 -0.008002 0.042155 13 H -0.001197 0.000054 -0.000668 0.000053 0.002575 -0.016256 14 H -0.000308 -0.000165 0.000120 0.000073 0.000369 0.008898 15 C -0.083581 -0.026949 0.017477 -0.037905 -0.648936 0.031928 16 H 0.020112 -0.000474 0.002152 0.000694 -0.074739 -0.039136 17 H -0.022440 -0.004387 0.000259 -0.001624 -0.029335 -0.016572 18 H -0.051278 -0.005691 -0.000553 -0.012687 -0.088075 0.022684 19 O 0.036924 0.002464 0.012414 -0.004739 -0.511252 -0.061821 20 H 0.025682 -0.002086 0.005267 0.007315 0.066267 -0.054449 21 O 0.003676 0.000189 0.006355 -0.000429 -0.015748 0.026541 22 O 0.003251 -0.000504 0.001131 0.001769 -0.023329 0.004917 7 8 9 10 11 12 1 C -0.067693 -0.014502 -0.008077 -0.008186 0.009303 -0.008129 2 H 0.003881 -0.002195 0.013256 0.001231 0.000998 -0.000238 3 H -0.011596 -0.008803 0.007661 -0.000325 0.001455 -0.001986 4 H -0.002604 0.000021 -0.003452 -0.001687 0.000583 0.001915 5 C -0.017706 0.006803 0.082661 -0.016605 0.013687 -0.008002 6 C -0.113687 0.074355 -0.308507 -0.026686 -0.119584 0.042155 7 H 0.641154 -0.011092 -0.029529 0.002254 -0.019913 0.027506 8 H -0.011092 0.495651 0.008706 -0.002871 0.003528 -0.014707 9 C -0.029529 0.008706 5.839763 0.405247 0.485262 -0.022760 10 H 0.002254 -0.002871 0.405247 0.412691 -0.023768 0.025800 11 H -0.019913 0.003528 0.485262 -0.023768 0.492776 -0.077576 12 C 0.027506 -0.014707 -0.022760 0.025800 -0.077576 5.475164 13 H 0.006803 -0.001315 -0.031503 0.014013 -0.018467 0.411019 14 H 0.002321 -0.000694 -0.029649 -0.018728 -0.001675 0.377818 15 C 0.012736 0.000012 -0.057247 -0.011062 -0.011973 -0.002310 16 H 0.005833 -0.000993 -0.003049 -0.004952 -0.003990 0.003623 17 H 0.002909 0.000643 0.003560 -0.001189 0.000225 -0.000881 18 H 0.001572 0.000391 -0.003467 0.000162 -0.001134 -0.000951 19 O 0.030215 -0.000260 0.040249 0.030266 -0.012451 -0.003002 20 H 0.001954 -0.005285 0.020115 -0.000505 0.005801 0.007967 21 O -0.003609 0.038056 0.022366 -0.004931 0.002253 -0.036611 22 O -0.008321 0.097259 -0.014243 0.002725 0.004237 -0.016939 13 14 15 16 17 18 1 C -0.001197 -0.000308 -0.083581 0.020112 -0.022440 -0.051278 2 H 0.000054 -0.000165 -0.026949 -0.000474 -0.004387 -0.005691 3 H -0.000668 0.000120 0.017477 0.002152 0.000259 -0.000553 4 H 0.000053 0.000073 -0.037905 0.000694 -0.001624 -0.012687 5 C 0.002575 0.000369 -0.648936 -0.074739 -0.029335 -0.088075 6 C -0.016256 0.008898 0.031928 -0.039136 -0.016572 0.022684 7 H 0.006803 0.002321 0.012736 0.005833 0.002909 0.001572 8 H -0.001315 -0.000694 0.000012 -0.000993 0.000643 0.000391 9 C -0.031503 -0.029649 -0.057247 -0.003049 0.003560 -0.003467 10 H 0.014013 -0.018728 -0.011062 -0.004952 -0.001189 0.000162 11 H -0.018467 -0.001675 -0.011973 -0.003990 0.000225 -0.001134 12 C 0.411019 0.377818 -0.002310 0.003623 -0.000881 -0.000951 13 H 0.405194 -0.031492 0.000782 0.000383 -0.000061 0.000034 14 H -0.031492 0.405829 0.002302 0.001078 0.000034 -0.000151 15 C 0.000782 0.002302 6.799696 0.435706 0.417287 0.495976 16 H 0.000383 0.001078 0.435706 0.367547 -0.000231 0.003266 17 H -0.000061 0.000034 0.417287 -0.000231 0.344279 0.014991 18 H 0.000034 -0.000151 0.495976 0.003266 0.014991 0.361825 19 O 0.001499 -0.000332 0.032028 0.005447 0.002133 0.027112 20 H -0.000862 0.001159 -0.036876 -0.000789 -0.000091 -0.006853 21 O -0.055965 0.035890 -0.006557 -0.001640 -0.000110 -0.000007 22 O -0.001290 -0.006574 -0.000852 -0.000010 -0.000096 -0.000091 19 20 21 22 1 C 0.036924 0.025682 0.003676 0.003251 2 H 0.002464 -0.002086 0.000189 -0.000504 3 H 0.012414 0.005267 0.006355 0.001131 4 H -0.004739 0.007315 -0.000429 0.001769 5 C -0.511252 0.066267 -0.015748 -0.023329 6 C -0.061821 -0.054449 0.026541 0.004917 7 H 0.030215 0.001954 -0.003609 -0.008321 8 H -0.000260 -0.005285 0.038056 0.097259 9 C 0.040249 0.020115 0.022366 -0.014243 10 H 0.030266 -0.000505 -0.004931 0.002725 11 H -0.012451 0.005801 0.002253 0.004237 12 C -0.003002 0.007967 -0.036611 -0.016939 13 H 0.001499 -0.000862 -0.055965 -0.001290 14 H -0.000332 0.001159 0.035890 -0.006574 15 C 0.032028 -0.036876 -0.006557 -0.000852 16 H 0.005447 -0.000789 -0.001640 -0.000010 17 H 0.002133 -0.000091 -0.000110 -0.000096 18 H 0.027112 -0.006853 -0.000007 -0.000091 19 O 9.267463 0.084423 -0.020578 0.012368 20 H 0.084423 0.642817 -0.009947 0.002823 21 O -0.020578 -0.009947 8.615497 -0.207350 22 O 0.012368 0.002823 -0.207350 8.574082 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.037823 0.004948 0.000664 0.003291 0.001613 0.007054 2 H 0.004948 0.003516 -0.000995 0.001667 -0.004335 -0.006174 3 H 0.000664 -0.000995 0.001056 0.000443 0.001275 -0.004824 4 H 0.003291 0.001667 0.000443 0.002939 -0.004539 0.003225 5 C 0.001613 -0.004335 0.001275 -0.004539 0.016015 -0.175579 6 C 0.007054 -0.006174 -0.004824 0.003225 -0.175579 1.724372 7 H -0.002414 0.001834 0.001342 -0.000993 0.005829 -0.126356 8 H -0.000079 0.000454 -0.000027 -0.000020 -0.004111 0.002753 9 C 0.004155 0.002717 0.000487 0.000361 0.021490 -0.226279 10 H -0.000262 0.000087 0.000048 0.000001 -0.000723 -0.003351 11 H 0.000242 0.000124 -0.000025 0.000047 -0.000406 -0.016798 12 C -0.000419 -0.000144 0.000099 -0.000129 -0.001426 0.003959 13 H -0.000021 0.000004 -0.000034 0.000007 0.000954 -0.001338 14 H -0.000048 -0.000006 0.000005 -0.000008 -0.000144 0.000745 15 C -0.015191 -0.004299 0.000542 -0.003356 -0.027083 0.037018 16 H 0.000827 0.000025 0.000091 0.000073 0.013227 -0.024846 17 H 0.000906 -0.000082 0.000197 -0.000041 0.001960 -0.010902 18 H -0.002565 -0.000690 -0.000029 -0.000845 -0.009825 0.007503 19 O 0.002981 0.000769 0.000227 0.001219 0.001781 -0.021017 20 H -0.000444 0.000013 0.000109 -0.000156 -0.003925 0.009697 21 O 0.000067 0.000003 -0.000261 0.000008 0.000329 0.001826 22 O -0.000294 -0.000076 0.000486 0.000024 0.002194 -0.009708 7 8 9 10 11 12 1 C -0.002414 -0.000079 0.004155 -0.000262 0.000242 -0.000419 2 H 0.001834 0.000454 0.002717 0.000087 0.000124 -0.000144 3 H 0.001342 -0.000027 0.000487 0.000048 -0.000025 0.000099 4 H -0.000993 -0.000020 0.000361 0.000001 0.000047 -0.000129 5 C 0.005829 -0.004111 0.021490 -0.000723 -0.000406 -0.001426 6 C -0.126356 0.002753 -0.226279 -0.003351 -0.016798 0.003959 7 H -0.048294 0.001517 0.024186 -0.000007 -0.000242 -0.005189 8 H 0.001517 -0.014967 0.002623 -0.000596 0.000110 -0.001033 9 C 0.024186 0.002623 0.053039 -0.007834 0.030676 -0.006179 10 H -0.000007 -0.000596 -0.007834 0.004335 -0.000722 -0.000376 11 H -0.000242 0.000110 0.030676 -0.000722 0.020588 -0.007487 12 C -0.005189 -0.001033 -0.006179 -0.000376 -0.007487 0.077317 13 H -0.001550 0.000279 -0.001029 0.000738 -0.001121 -0.000480 14 H -0.000235 -0.000012 -0.000412 -0.000083 -0.001129 0.002098 15 C 0.000255 0.000399 -0.008096 -0.000171 -0.000795 -0.000205 16 H 0.000770 0.000029 0.005750 -0.000167 0.000072 0.000099 17 H 0.000682 0.000042 0.002683 -0.000150 0.000094 0.000013 18 H 0.000258 0.000027 -0.002412 -0.000054 -0.000148 0.000021 19 O 0.002715 0.000364 0.010132 0.000230 0.000748 0.000169 20 H -0.000168 0.001126 0.001463 -0.000132 0.000021 -0.000242 21 O -0.000130 -0.000310 0.001224 0.001285 0.000396 -0.004634 22 O -0.000846 0.003524 -0.000555 -0.000007 0.000062 0.001237 13 14 15 16 17 18 1 C -0.000021 -0.000048 -0.015191 0.000827 0.000906 -0.002565 2 H 0.000004 -0.000006 -0.004299 0.000025 -0.000082 -0.000690 3 H -0.000034 0.000005 0.000542 0.000091 0.000197 -0.000029 4 H 0.000007 -0.000008 -0.003356 0.000073 -0.000041 -0.000845 5 C 0.000954 -0.000144 -0.027083 0.013227 0.001960 -0.009825 6 C -0.001338 0.000745 0.037018 -0.024846 -0.010902 0.007503 7 H -0.001550 -0.000235 0.000255 0.000770 0.000682 0.000258 8 H 0.000279 -0.000012 0.000399 0.000029 0.000042 0.000027 9 C -0.001029 -0.000412 -0.008096 0.005750 0.002683 -0.002412 10 H 0.000738 -0.000083 -0.000171 -0.000167 -0.000150 -0.000054 11 H -0.001121 -0.001129 -0.000795 0.000072 0.000094 -0.000148 12 C -0.000480 0.002098 -0.000205 0.000099 0.000013 0.000021 13 H -0.000989 0.000343 -0.000333 0.000025 -0.000026 -0.000016 14 H 0.000343 -0.002423 0.000085 0.000022 0.000006 -0.000005 15 C -0.000333 0.000085 0.089881 -0.005203 0.000316 0.015816 16 H 0.000025 0.000022 -0.005203 0.003754 0.002181 -0.003269 17 H -0.000026 0.000006 0.000316 0.002181 0.003048 -0.001930 18 H -0.000016 -0.000005 0.015816 -0.003269 -0.001930 0.011362 19 O -0.000351 -0.000023 -0.004801 0.001358 0.000770 -0.002306 20 H -0.000268 -0.000092 -0.000812 -0.000142 -0.000007 0.000140 21 O 0.000972 0.000342 -0.000261 -0.000029 -0.000082 0.000041 22 O -0.000118 -0.000032 0.000007 -0.000006 -0.000033 0.000002 19 20 21 22 1 C 0.002981 -0.000444 0.000067 -0.000294 2 H 0.000769 0.000013 0.000003 -0.000076 3 H 0.000227 0.000109 -0.000261 0.000486 4 H 0.001219 -0.000156 0.000008 0.000024 5 C 0.001781 -0.003925 0.000329 0.002194 6 C -0.021017 0.009697 0.001826 -0.009708 7 H 0.002715 -0.000168 -0.000130 -0.000846 8 H 0.000364 0.001126 -0.000310 0.003524 9 C 0.010132 0.001463 0.001224 -0.000555 10 H 0.000230 -0.000132 0.001285 -0.000007 11 H 0.000748 0.000021 0.000396 0.000062 12 C 0.000169 -0.000242 -0.004634 0.001237 13 H -0.000351 -0.000268 0.000972 -0.000118 14 H -0.000023 -0.000092 0.000342 -0.000032 15 C -0.004801 -0.000812 -0.000261 0.000007 16 H 0.001358 -0.000142 -0.000029 -0.000006 17 H 0.000770 -0.000007 -0.000082 -0.000033 18 H -0.002306 0.000140 0.000041 0.000002 19 O 0.021943 0.002839 -0.000825 -0.000503 20 H 0.002839 -0.002844 -0.000152 0.000039 21 O -0.000825 -0.000152 -0.002304 0.001144 22 O -0.000503 0.000039 0.001144 0.028057 Mulliken charges and spin densities: 1 2 1 C -1.497542 0.042835 2 H 0.276228 -0.000638 3 H 0.276275 0.000877 4 H 0.219725 0.003218 5 C 2.273777 -0.165427 6 C -0.863580 1.170980 7 H 0.546612 -0.147035 8 H 0.337294 -0.007908 9 C -0.417361 -0.091810 10 H 0.227106 -0.007910 11 H 0.270423 0.024306 12 C -0.178875 0.057067 13 H 0.316667 -0.004355 14 H 0.253877 -0.001008 15 C -1.321683 0.073713 16 H 0.284160 -0.005359 17 H 0.290697 -0.000354 18 H 0.242924 0.011076 19 O -0.970569 0.018422 20 H 0.246152 0.006063 21 O -0.387342 -0.001351 22 O -0.424962 0.024599 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.725315 0.046292 5 C 2.273777 -0.165427 6 C -0.316968 1.023945 9 C 0.080167 -0.075415 12 C 0.391668 0.051705 15 C -0.503902 0.079076 19 O -0.724417 0.024484 21 O -0.387342 -0.001351 22 O -0.087668 0.016691 Electronic spatial extent (au): = 1387.9174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6808 Y= -1.6635 Z= -2.4672 Tot= 3.0525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6603 YY= -55.3459 ZZ= -58.2156 XY= 5.9239 XZ= -1.3752 YZ= -0.7273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2530 YY= 2.0614 ZZ= -0.8083 XY= 5.9239 XZ= -1.3752 YZ= -0.7273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5028 YYY= 2.6491 ZZZ= -1.4828 XYY= -3.1762 XXY= -11.8643 XXZ= -0.9071 XZZ= -8.3113 YZZ= 1.8627 YYZ= 2.1536 XYZ= 0.3438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1122.8419 YYYY= -451.6075 ZZZZ= -232.1759 XXXY= 29.4638 XXXZ= 8.1950 YYYX= -0.8520 YYYZ= -2.8159 ZZZX= -9.4755 ZZZY= 0.5221 XXYY= -269.9392 XXZZ= -226.9925 YYZZ= -111.0123 XXYZ= -0.6148 YYXZ= 2.1084 ZZXY= -1.4427 N-N= 5.036446412377D+02 E-N=-2.087344229006D+03 KE= 4.589639770433D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02198 24.70580 8.81564 8.24097 2 H(1) -0.00034 -1.50550 -0.53720 -0.50218 3 H(1) -0.00014 -0.62353 -0.22249 -0.20799 4 H(1) 0.00052 2.32401 0.82926 0.77521 5 C(13) -0.02672 -30.03590 -10.71756 -10.01890 6 C(13) 0.03897 43.80675 15.63134 14.61236 7 H(1) -0.01278 -57.12955 -20.38524 -19.05637 8 H(1) -0.00259 -11.55746 -4.12399 -3.85515 9 C(13) -0.02594 -29.15719 -10.40401 -9.72579 10 H(1) 0.00443 19.79102 7.06193 6.60157 11 H(1) 0.01088 48.61481 17.34697 16.21615 12 C(13) 0.05111 57.45769 20.50233 19.16582 13 H(1) -0.00093 -4.13629 -1.47593 -1.37972 14 H(1) 0.00082 3.68623 1.31534 1.22959 15 C(13) 0.04589 51.59432 18.41013 17.21001 16 H(1) -0.00055 -2.44442 -0.87223 -0.81537 17 H(1) -0.00010 -0.43047 -0.15360 -0.14359 18 H(1) 0.00513 22.91865 8.17794 7.64484 19 O(17) 0.00825 -5.00081 -1.78441 -1.66809 20 H(1) -0.00045 -2.01732 -0.71983 -0.67291 21 O(17) 0.00240 -1.45287 -0.51842 -0.48462 22 O(17) 0.00061 -0.36923 -0.13175 -0.12316 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007242 0.007828 -0.015069 2 Atom 0.002239 0.001348 -0.003587 3 Atom -0.003676 0.011129 -0.007453 4 Atom 0.001482 0.000640 -0.002122 5 Atom 0.000233 -0.002613 0.002379 6 Atom 0.051747 0.444108 -0.495855 7 Atom -0.043227 -0.022410 0.065637 8 Atom 0.014049 0.005396 -0.019445 9 Atom -0.001238 0.014376 -0.013138 10 Atom -0.006501 0.003388 0.003113 11 Atom -0.001201 0.007577 -0.006376 12 Atom 0.059552 -0.028629 -0.030923 13 Atom 0.010544 -0.006586 -0.003958 14 Atom 0.003178 -0.001446 -0.001732 15 Atom 0.044461 -0.018519 -0.025942 16 Atom 0.000988 0.003050 -0.004038 17 Atom 0.011255 -0.007894 -0.003361 18 Atom 0.003559 -0.002692 -0.000867 19 Atom -0.014814 -0.038759 0.053573 20 Atom -0.005673 -0.006994 0.012667 21 Atom 0.008739 -0.008631 -0.000108 22 Atom 0.068725 -0.031831 -0.036894 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.024129 -0.005036 -0.004492 2 Atom 0.007467 -0.003498 -0.002836 3 Atom 0.003635 0.001560 0.002166 4 Atom 0.004566 0.002708 0.001907 5 Atom -0.004845 0.012948 -0.003381 6 Atom -0.765418 -0.155314 0.200214 7 Atom -0.034061 -0.012967 -0.018223 8 Atom -0.021606 -0.008857 0.002854 9 Atom 0.005359 -0.006177 -0.004662 10 Atom 0.005752 -0.005079 -0.010014 11 Atom 0.011405 0.001347 0.000955 12 Atom -0.027994 -0.031200 0.008172 13 Atom 0.000481 0.004013 -0.000974 14 Atom 0.003696 -0.005670 -0.004339 15 Atom -0.034138 0.023058 -0.010232 16 Atom -0.005934 0.006668 -0.006248 17 Atom -0.003548 -0.004304 0.002043 18 Atom 0.001191 0.006045 0.002864 19 Atom 0.010303 0.037937 0.024747 20 Atom -0.002684 -0.000440 0.007158 21 Atom -0.001052 -0.017494 0.004021 22 Atom -0.068566 -0.060222 0.026449 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0168 -2.257 -0.805 -0.753 0.6742 -0.5757 0.4626 1 C(13) Bbb -0.0158 -2.120 -0.756 -0.707 -0.2450 0.4166 0.8754 Bcc 0.0326 4.377 1.562 1.460 0.6968 0.7035 -0.1399 Baa -0.0058 -3.101 -1.107 -1.034 0.7142 -0.6061 0.3502 2 H(1) Bbb -0.0049 -2.601 -0.928 -0.868 -0.0455 0.4590 0.8873 Bcc 0.0107 5.702 2.035 1.902 0.6985 0.6496 -0.3002 Baa -0.0081 -4.298 -1.534 -1.434 -0.2970 -0.0514 0.9535 3 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 0.9263 -0.2580 0.2746 Bcc 0.0123 6.553 2.338 2.186 0.2319 0.9648 0.1242 Baa -0.0038 -2.043 -0.729 -0.681 0.6809 -0.4488 -0.5787 4 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 0.2056 -0.6413 0.7392 Bcc 0.0069 3.656 1.304 1.219 0.7029 0.6224 0.3444 Baa -0.0119 -1.595 -0.569 -0.532 0.7496 0.1572 -0.6430 5 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.0810 0.9423 0.3249 Bcc 0.0161 2.158 0.770 0.720 0.6569 -0.2956 0.6936 Baa -0.5422 -72.762 -25.963 -24.271 0.7892 0.6140 -0.0077 6 C(13) Bbb -0.5366 -72.011 -25.695 -24.020 0.1035 -0.1208 0.9873 Bcc 1.0789 144.773 51.659 48.291 -0.6053 0.7800 0.1589 Baa -0.0717 -38.277 -13.658 -12.768 0.7857 0.5992 0.1536 7 H(1) Bbb 0.0021 1.126 0.402 0.375 -0.6156 0.7819 0.0986 Bcc 0.0696 37.152 13.257 12.392 -0.0610 -0.1721 0.9832 Baa -0.0220 -11.756 -4.195 -3.921 0.3234 0.1577 0.9330 8 H(1) Bbb -0.0112 -5.952 -2.124 -1.985 0.5489 0.7719 -0.3207 Bcc 0.0332 17.708 6.319 5.907 0.7707 -0.6159 -0.1631 Baa -0.0159 -2.139 -0.763 -0.713 0.3616 0.0789 0.9290 9 C(13) Bbb -0.0014 -0.193 -0.069 -0.064 0.8706 -0.3853 -0.3061 Bcc 0.0174 2.332 0.832 0.778 0.3337 0.9194 -0.2080 Baa -0.0092 -4.903 -1.749 -1.635 0.9338 -0.3413 0.1077 10 H(1) Bbb -0.0067 -3.574 -1.275 -1.192 0.1522 0.6512 0.7435 Bcc 0.0159 8.477 3.025 2.828 0.3239 0.6778 -0.6601 Baa -0.0092 -4.884 -1.743 -1.629 0.8137 -0.5428 -0.2080 11 H(1) Bbb -0.0064 -3.396 -1.212 -1.133 0.1325 -0.1752 0.9756 Bcc 0.0155 8.280 2.954 2.762 0.5660 0.8214 0.0706 Baa -0.0407 -5.462 -1.949 -1.822 0.3252 0.1191 0.9381 12 C(13) Bbb -0.0366 -4.910 -1.752 -1.638 0.2150 0.9567 -0.1960 Bcc 0.0773 10.372 3.701 3.460 0.9209 -0.2654 -0.2855 Baa -0.0071 -3.799 -1.356 -1.267 -0.1221 0.8943 0.4305 13 H(1) Bbb -0.0045 -2.381 -0.850 -0.794 -0.2176 -0.4473 0.8675 Bcc 0.0116 6.180 2.205 2.062 0.9684 0.0123 0.2493 Baa -0.0064 -3.415 -1.218 -1.139 0.2914 0.4980 0.8168 14 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 -0.6293 0.7428 -0.2284 Bcc 0.0096 5.145 1.836 1.716 0.7205 0.4475 -0.5298 Baa -0.0335 -4.494 -1.604 -1.499 0.3530 0.9202 0.1689 15 C(13) Bbb -0.0328 -4.404 -1.571 -1.469 -0.3081 -0.0561 0.9497 Bcc 0.0663 8.899 3.175 2.968 0.8834 -0.3873 0.2638 Baa -0.0091 -4.843 -1.728 -1.615 -0.4378 0.2332 0.8683 16 H(1) Bbb -0.0038 -2.049 -0.731 -0.683 0.6785 0.7194 0.1489 Bcc 0.0129 6.892 2.459 2.299 -0.5899 0.6543 -0.4731 Baa -0.0089 -4.737 -1.690 -1.580 0.1115 0.9571 -0.2674 17 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 0.3069 0.2228 0.9253 Bcc 0.0132 7.030 2.508 2.345 0.9452 -0.1852 -0.2689 Baa -0.0061 -3.232 -1.153 -1.078 -0.4159 -0.4995 0.7600 18 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 -0.4672 0.8343 0.2927 Bcc 0.0084 4.488 1.602 1.497 0.7802 0.2334 0.5803 Baa -0.0450 3.257 1.162 1.086 -0.0486 0.9730 -0.2255 19 O(17) Bbb -0.0317 2.291 0.818 0.764 0.9175 -0.0457 -0.3951 Bcc 0.0767 -5.548 -1.980 -1.851 0.3947 0.2261 0.8905 Baa -0.0105 -5.623 -2.006 -1.876 0.4491 0.8562 -0.2556 20 H(1) Bbb -0.0045 -2.419 -0.863 -0.807 0.8914 -0.4098 0.1934 Bcc 0.0151 8.042 2.870 2.683 -0.0608 0.3147 0.9473 Baa -0.0148 1.072 0.382 0.358 0.5366 -0.3940 0.7462 21 O(17) Bbb -0.0079 0.571 0.204 0.191 0.3216 0.9130 0.2509 Bcc 0.0227 -1.643 -0.586 -0.548 0.7801 -0.1053 -0.6167 Baa -0.0686 4.962 1.770 1.655 0.5509 0.6873 0.4735 22 O(17) Bbb -0.0608 4.403 1.571 1.469 0.0563 -0.5967 0.8005 Bcc 0.1294 -9.364 -3.341 -3.124 0.8327 -0.4143 -0.3674 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000729449 -0.000970552 -0.000083955 2 1 -0.001359957 -0.000611941 0.003674182 3 1 0.002219913 -0.002902800 0.000116682 4 1 -0.002763623 -0.001790493 -0.001925363 5 6 -0.001160388 0.000145048 0.005366576 6 6 -0.000200358 -0.000254455 0.001010806 7 1 -0.000194978 -0.000394009 0.003825041 8 1 -0.010305714 -0.000573810 0.004150424 9 6 -0.000375319 0.000418015 -0.000059904 10 1 -0.001007015 0.001853950 -0.002776385 11 1 0.000804464 0.003546241 0.002721090 12 6 0.001834456 0.005244252 0.002703542 13 1 0.002338091 -0.000720299 0.002367461 14 1 0.002289596 0.001929678 -0.002584875 15 6 -0.000983730 0.000755085 -0.000352201 16 1 0.000280600 0.003426317 -0.001145543 17 1 -0.001940226 0.000557112 0.003159082 18 1 -0.002945611 -0.000928483 -0.002509309 19 8 -0.007502264 0.003538921 -0.008157664 20 1 0.010497700 -0.004107077 -0.001695847 21 8 -0.000682320 0.004356946 -0.014493160 22 8 0.011886131 -0.012517645 0.006689321 ------------------------------------------------------------------- Cartesian Forces: Max 0.014493160 RMS 0.004256417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017006228 RMS 0.003496536 Search for a local minimum. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00597 0.00611 Eigenvalues --- 0.00758 0.00787 0.01170 0.01211 0.03952 Eigenvalues --- 0.04695 0.04865 0.05375 0.05453 0.05466 Eigenvalues --- 0.05472 0.05564 0.05650 0.06260 0.07095 Eigenvalues --- 0.09557 0.11818 0.13005 0.13943 0.15717 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16447 0.17113 Eigenvalues --- 0.22025 0.22046 0.22060 0.25000 0.27556 Eigenvalues --- 0.28274 0.28370 0.31183 0.32545 0.33639 Eigenvalues --- 0.33954 0.34016 0.34053 0.34088 0.34095 Eigenvalues --- 0.34193 0.34256 0.34276 0.34358 0.34849 Eigenvalues --- 0.37890 0.39660 0.40089 0.51106 0.52324 RFO step: Lambda=-4.21519271D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10140940 RMS(Int)= 0.00292724 Iteration 2 RMS(Cart)= 0.00424986 RMS(Int)= 0.00004484 Iteration 3 RMS(Cart)= 0.00001955 RMS(Int)= 0.00004396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07302 -0.00390 0.00000 -0.01132 -0.01132 2.06171 R2 2.07407 -0.00357 0.00000 -0.01038 -0.01038 2.06369 R3 2.06901 -0.00377 0.00000 -0.01088 -0.01088 2.05813 R4 2.91338 -0.00699 0.00000 -0.02429 -0.02429 2.88908 R5 2.85666 -0.00775 0.00000 -0.02453 -0.02453 2.83212 R6 2.91544 -0.00677 0.00000 -0.02358 -0.02358 2.89186 R7 2.72018 -0.01031 0.00000 -0.02573 -0.02573 2.69445 R8 2.05920 -0.00384 0.00000 -0.01089 -0.01089 2.04831 R9 2.83157 -0.00729 0.00000 -0.02211 -0.02211 2.80946 R10 1.85465 -0.01109 0.00000 -0.02153 -0.02153 1.83312 R11 2.07169 -0.00345 0.00000 -0.00999 -0.00999 2.06170 R12 2.07943 -0.00453 0.00000 -0.01329 -0.01329 2.06615 R13 2.93119 -0.00774 0.00000 -0.02768 -0.02768 2.90351 R14 2.06730 -0.00334 0.00000 -0.00959 -0.00959 2.05770 R15 2.07241 -0.00391 0.00000 -0.01136 -0.01136 2.06106 R16 2.71432 -0.00934 0.00000 -0.02306 -0.02306 2.69126 R17 2.06867 -0.00355 0.00000 -0.01023 -0.01023 2.05844 R18 2.07006 -0.00371 0.00000 -0.01073 -0.01073 2.05933 R19 2.07182 -0.00394 0.00000 -0.01143 -0.01143 2.06040 R20 1.84290 -0.01131 0.00000 -0.02144 -0.02144 1.82146 R21 2.74525 -0.01701 0.00000 -0.04439 -0.04439 2.70086 A1 1.88769 0.00082 0.00000 0.00475 0.00474 1.89243 A2 1.89614 0.00063 0.00000 0.00386 0.00386 1.90000 A3 1.94357 -0.00073 0.00000 -0.00457 -0.00458 1.93899 A4 1.87719 0.00070 0.00000 0.00450 0.00450 1.88168 A5 1.94168 -0.00085 0.00000 -0.00521 -0.00522 1.93647 A6 1.91571 -0.00047 0.00000 -0.00274 -0.00274 1.91297 A7 1.93840 -0.00041 0.00000 -0.00608 -0.00608 1.93231 A8 1.91637 0.00051 0.00000 0.00492 0.00489 1.92127 A9 1.91444 -0.00005 0.00000 0.00097 0.00092 1.91536 A10 1.92804 -0.00028 0.00000 -0.00249 -0.00248 1.92556 A11 1.93488 -0.00020 0.00000 -0.00423 -0.00423 1.93064 A12 1.82873 0.00049 0.00000 0.00781 0.00780 1.83653 A13 2.05725 0.00075 0.00000 0.00538 0.00519 2.06244 A14 2.12070 -0.00171 0.00000 -0.00615 -0.00634 2.11435 A15 2.08788 0.00101 0.00000 0.00710 0.00691 2.09479 A16 1.89941 0.00161 0.00000 0.00466 0.00459 1.90400 A17 1.93339 0.00102 0.00000 0.00191 0.00194 1.93533 A18 1.99772 -0.00523 0.00000 -0.02582 -0.02585 1.97187 A19 1.87843 -0.00045 0.00000 0.00732 0.00725 1.88568 A20 1.88300 0.00115 0.00000 0.00276 0.00269 1.88569 A21 1.86781 0.00211 0.00000 0.01100 0.01096 1.87876 A22 1.96083 -0.00055 0.00000 -0.00856 -0.00861 1.95223 A23 1.92616 0.00120 0.00000 0.00823 0.00829 1.93444 A24 1.96185 -0.00374 0.00000 -0.01799 -0.01803 1.94382 A25 1.90014 0.00000 0.00000 0.00518 0.00517 1.90531 A26 1.88211 0.00204 0.00000 0.00680 0.00663 1.88874 A27 1.82694 0.00126 0.00000 0.00800 0.00803 1.83498 A28 1.92923 -0.00080 0.00000 -0.00501 -0.00502 1.92421 A29 1.93609 -0.00049 0.00000 -0.00324 -0.00324 1.93284 A30 1.90973 -0.00046 0.00000 -0.00243 -0.00243 1.90730 A31 1.89968 0.00060 0.00000 0.00289 0.00288 1.90255 A32 1.88876 0.00070 0.00000 0.00477 0.00476 1.89352 A33 1.89949 0.00051 0.00000 0.00337 0.00337 1.90286 A34 1.90698 -0.00258 0.00000 -0.01573 -0.01573 1.89124 A35 1.88981 -0.00248 0.00000 -0.00975 -0.00975 1.88006 A36 1.77484 -0.00139 0.00000 -0.00844 -0.00844 1.76639 D1 -1.00736 -0.00006 0.00000 0.00104 0.00105 -1.00632 D2 1.13022 -0.00035 0.00000 -0.00283 -0.00283 1.12739 D3 3.13092 0.00050 0.00000 0.00985 0.00984 3.14077 D4 1.09988 -0.00010 0.00000 0.00039 0.00040 1.10027 D5 -3.04573 -0.00038 0.00000 -0.00348 -0.00348 -3.04921 D6 -1.04503 0.00046 0.00000 0.00919 0.00920 -1.03583 D7 -3.10775 -0.00007 0.00000 0.00097 0.00097 -3.10678 D8 -0.97017 -0.00035 0.00000 -0.00290 -0.00291 -0.97308 D9 1.03053 0.00050 0.00000 0.00977 0.00977 1.04030 D10 0.66357 -0.00004 0.00000 -0.02012 -0.02012 0.64345 D11 -2.67797 0.00040 0.00000 0.01676 0.01675 -2.66122 D12 -1.46724 -0.00021 0.00000 -0.02050 -0.02050 -1.48774 D13 1.47440 0.00023 0.00000 0.01638 0.01637 1.49077 D14 2.79664 -0.00052 0.00000 -0.02605 -0.02603 2.77061 D15 -0.54489 -0.00008 0.00000 0.01083 0.01083 -0.53406 D16 -3.13416 0.00033 0.00000 0.00442 0.00443 -3.12973 D17 -1.02522 0.00022 0.00000 0.00255 0.00257 -1.02265 D18 1.07066 0.00025 0.00000 0.00314 0.00315 1.07381 D19 -0.99044 -0.00003 0.00000 -0.00159 -0.00159 -0.99204 D20 1.11850 -0.00014 0.00000 -0.00345 -0.00345 1.11504 D21 -3.06881 -0.00011 0.00000 -0.00287 -0.00287 -3.07169 D22 1.09424 -0.00013 0.00000 -0.00337 -0.00339 1.09085 D23 -3.08001 -0.00024 0.00000 -0.00524 -0.00525 -3.08526 D24 -0.98413 -0.00021 0.00000 -0.00466 -0.00467 -0.98880 D25 1.39426 -0.00037 0.00000 0.00161 0.00161 1.39587 D26 -0.75272 0.00031 0.00000 0.01150 0.01150 -0.74123 D27 -2.83281 0.00046 0.00000 0.01208 0.01209 -2.82073 D28 -0.31741 0.00002 0.00000 -0.04364 -0.04366 -0.36107 D29 -2.37922 -0.00101 0.00000 -0.05656 -0.05655 -2.43578 D30 1.79047 -0.00081 0.00000 -0.05392 -0.05395 1.73651 D31 2.62080 0.00043 0.00000 -0.00636 -0.00635 2.61445 D32 0.55899 -0.00060 0.00000 -0.01927 -0.01924 0.53975 D33 -1.55451 -0.00040 0.00000 -0.01664 -0.01664 -1.57115 D34 1.36282 -0.00060 0.00000 -0.04428 -0.04426 1.31856 D35 -2.79620 -0.00013 0.00000 -0.03768 -0.03771 -2.83391 D36 -0.76388 -0.00010 0.00000 -0.03354 -0.03363 -0.79751 D37 -2.80343 -0.00113 0.00000 -0.05321 -0.05316 -2.85659 D38 -0.67927 -0.00065 0.00000 -0.04661 -0.04660 -0.72588 D39 1.35305 -0.00062 0.00000 -0.04247 -0.04253 1.31052 D40 -0.78644 -0.00002 0.00000 -0.03780 -0.03771 -0.82416 D41 1.33772 0.00046 0.00000 -0.03120 -0.03116 1.30656 D42 -2.91315 0.00049 0.00000 -0.02706 -0.02708 -2.94023 D43 1.62114 -0.00208 0.00000 -0.09523 -0.09523 1.52590 D44 -0.54973 -0.00034 0.00000 -0.07714 -0.07708 -0.62681 D45 -2.57110 -0.00186 0.00000 -0.08996 -0.09000 -2.66111 D46 -1.35272 0.00064 0.00000 0.06270 0.06270 -1.29002 Item Value Threshold Converged? Maximum Force 0.017006 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.535065 0.001800 NO RMS Displacement 0.100726 0.001200 NO Predicted change in Energy=-2.242044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715108 1.473538 -0.490169 2 1 0 2.079395 1.435253 -1.517849 3 1 0 0.872332 2.166760 -0.448247 4 1 0 2.503784 1.868894 0.148466 5 6 0 1.305534 0.084735 0.000565 6 6 0 0.253893 -0.503528 -0.890549 7 1 0 0.319209 -0.311092 -1.955248 8 1 0 -0.889793 1.261033 -0.562673 9 6 0 -0.728174 -1.492019 -0.372174 10 1 0 -0.331627 -1.945725 0.537330 11 1 0 -0.900715 -2.288875 -1.100652 12 6 0 -2.090120 -0.865030 -0.036419 13 1 0 -2.668952 -0.648920 -0.933041 14 1 0 -2.669430 -1.521197 0.614268 15 6 0 2.528118 -0.833856 0.058180 16 1 0 2.237340 -1.827729 0.396104 17 1 0 2.996294 -0.915261 -0.922502 18 1 0 3.251647 -0.426319 0.764724 19 8 0 0.835946 0.167843 1.344293 20 1 0 -0.074819 0.482987 1.328685 21 8 0 -1.937260 0.345875 0.697448 22 8 0 -1.794100 1.410656 -0.245133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091007 0.000000 3 H 1.092056 1.770918 0.000000 4 H 1.089115 1.773346 1.762506 0.000000 5 C 1.528837 2.174475 2.173459 2.154275 0.000000 6 C 2.490831 2.735842 2.776425 3.430736 1.498695 7 H 2.698128 2.517795 2.952414 3.735013 2.225920 8 H 2.614560 3.123906 1.984570 3.520168 2.553503 9 C 3.844227 4.214729 3.994255 4.691733 2.600204 10 H 4.115366 4.633336 4.396978 4.768867 2.662927 11 H 4.622875 4.787926 4.839630 5.517061 3.422607 12 C 4.489381 4.987062 4.258811 5.349063 3.526172 13 H 4.890904 5.218484 4.550139 5.853737 4.148061 14 H 5.423319 5.986472 5.222455 6.202567 4.330819 15 C 2.507138 2.798942 3.464361 2.704367 1.530307 16 H 3.457827 3.786187 4.304895 3.714477 2.163847 17 H 2.744943 2.592308 3.772928 3.023418 2.170418 18 H 2.746847 3.170137 3.722432 2.491401 2.152318 19 O 2.417233 3.368137 2.685180 2.665570 1.425842 20 H 2.737382 3.694618 2.624819 3.156399 1.956498 21 O 4.002730 4.714637 3.538650 4.726928 3.327095 22 O 3.518314 4.077299 2.778994 4.340128 3.380261 6 7 8 9 10 6 C 0.000000 7 H 1.083920 0.000000 8 H 2.128191 2.423330 0.000000 9 C 1.486702 2.235559 2.764364 0.000000 10 H 2.112251 3.050993 3.435819 1.091007 0.000000 11 H 2.136523 2.475919 3.590458 1.093357 1.767654 12 C 2.520837 3.129476 2.497573 1.536471 2.142286 13 H 2.926767 3.176183 2.636380 2.189065 3.050702 14 H 3.441793 4.122951 3.506152 2.177704 2.377281 15 C 2.486223 3.034214 4.056617 3.349899 3.105475 16 H 2.709805 3.392384 4.498741 3.081757 2.575550 17 H 2.773321 2.932298 4.468490 3.808829 3.777304 18 H 3.425262 4.001340 4.664833 4.274018 3.898737 19 O 2.405003 3.373924 2.794595 2.854448 2.545895 20 H 2.450768 3.401476 2.201539 2.687089 2.567262 21 O 2.836261 3.544017 1.876861 2.446189 2.802701 22 O 2.876619 3.217916 0.970046 3.094813 3.743845 11 12 13 14 15 11 H 0.000000 12 C 2.138835 0.000000 13 H 2.417480 1.088890 0.000000 14 H 2.580433 1.090664 1.776241 0.000000 15 C 3.900881 4.619312 5.293983 5.272208 0.000000 16 H 3.507182 4.454298 5.218037 4.921173 1.089278 17 H 4.135848 5.163262 5.671513 5.901631 1.089749 18 H 4.918420 5.419296 6.163234 6.023334 1.090314 19 O 3.876752 3.396329 4.258833 3.958971 2.349667 20 H 3.777169 2.782462 3.623002 3.355466 3.181752 21 O 3.354028 1.424155 2.045357 2.007225 4.662621 22 O 3.900844 2.304330 2.341034 3.178134 4.879693 16 17 18 19 20 16 H 0.000000 17 H 1.774072 0.000000 18 H 1.768799 1.775106 0.000000 19 O 2.616348 3.313394 2.554318 0.000000 20 H 3.399294 4.056437 3.494320 0.963874 0.000000 21 O 4.716212 5.343656 5.246482 2.853205 1.971281 22 O 5.210646 5.368109 5.463868 3.314815 2.508665 21 22 21 O 0.000000 22 O 1.429235 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746753 1.408874 -0.506795 2 1 0 2.126679 1.330163 -1.526480 3 1 0 0.924731 2.127767 -0.499202 4 1 0 2.536336 1.798855 0.134021 5 6 0 1.287334 0.047589 0.015870 6 6 0 0.233293 -0.534595 -0.876400 7 1 0 0.322009 -0.374961 -1.944824 8 1 0 -0.861822 1.271909 -0.618593 9 6 0 -0.786641 -1.478094 -0.347415 10 1 0 -0.419094 -1.916979 0.581340 11 1 0 -0.971099 -2.290139 -1.055926 12 6 0 -2.134391 -0.801470 -0.053314 13 1 0 -2.691506 -0.594187 -0.965639 14 1 0 -2.743955 -1.421091 0.605510 15 6 0 2.480482 -0.904903 0.120755 16 1 0 2.154251 -1.879535 0.481577 17 1 0 2.962154 -1.028431 -0.848929 18 1 0 3.204200 -0.498857 0.827963 19 8 0 0.798293 0.183327 1.348325 20 1 0 -0.102151 0.524829 1.307945 21 8 0 -1.957180 0.425009 0.648514 22 8 0 -1.766327 1.457445 -0.321210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5230000 1.1717563 1.0045134 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2929111430 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2774560510 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.012039 0.006034 0.017835 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.016646876 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001295805 0.000624666 -0.000794207 2 1 -0.000033642 0.000222466 0.000058111 3 1 0.001293076 0.000881251 0.000116504 4 1 -0.000196025 0.000290394 -0.000095958 5 6 0.001557308 -0.000538515 0.004496543 6 6 0.000817111 -0.001617507 -0.002520929 7 1 0.000131136 -0.000481896 0.000042258 8 1 -0.000868864 0.001349120 -0.003382325 9 6 -0.000075264 -0.002035707 -0.001169165 10 1 0.000159084 -0.000024602 -0.000083678 11 1 0.000032092 0.000157051 0.000248173 12 6 0.000342186 0.000930165 0.002397028 13 1 -0.000565135 0.000051600 -0.000092799 14 1 0.000228001 -0.000036287 -0.000032438 15 6 0.000439752 -0.000283512 -0.000890384 16 1 0.000071699 0.000030048 0.000014081 17 1 0.000180695 -0.000183626 0.000093720 18 1 0.000088122 -0.000105310 0.000008747 19 8 0.002336950 0.000867911 -0.001983292 20 1 -0.000051960 -0.001245552 0.003463866 21 8 -0.004647140 0.002197337 -0.004371803 22 8 -0.002534985 -0.001049494 0.004477948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647140 RMS 0.001571149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016570568 RMS 0.003619935 Search for a local minimum. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-04 DEPred=-2.24D-03 R= 1.06D-01 Trust test= 1.06D-01 RLast= 2.53D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00253 0.00559 0.00613 Eigenvalues --- 0.00750 0.00865 0.01165 0.01876 0.04115 Eigenvalues --- 0.04810 0.04881 0.05425 0.05450 0.05516 Eigenvalues --- 0.05602 0.05622 0.05682 0.06514 0.07078 Eigenvalues --- 0.09320 0.11683 0.12852 0.13954 0.15704 Eigenvalues --- 0.15825 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16405 0.16436 0.17048 Eigenvalues --- 0.19856 0.22029 0.22183 0.25053 0.27526 Eigenvalues --- 0.28314 0.29584 0.31178 0.32697 0.33706 Eigenvalues --- 0.33969 0.34030 0.34068 0.34092 0.34160 Eigenvalues --- 0.34226 0.34268 0.34341 0.34764 0.35718 Eigenvalues --- 0.39138 0.39933 0.46560 0.50498 0.51879 RFO step: Lambda=-4.23222782D-03 EMin= 2.29841322D-03 Quartic linear search produced a step of -0.44904. Iteration 1 RMS(Cart)= 0.15314218 RMS(Int)= 0.01083141 Iteration 2 RMS(Cart)= 0.02011339 RMS(Int)= 0.00091997 Iteration 3 RMS(Cart)= 0.00091617 RMS(Int)= 0.00010728 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00010727 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06171 -0.00007 0.00508 -0.01763 -0.01255 2.04916 R2 2.06369 -0.00043 0.00466 -0.01677 -0.01210 2.05158 R3 2.05813 -0.00009 0.00488 -0.01698 -0.01210 2.04603 R4 2.88908 0.00270 0.01091 -0.03250 -0.02159 2.86750 R5 2.83212 0.00779 0.01102 -0.02439 -0.01338 2.81875 R6 2.89186 0.00092 0.01059 -0.03479 -0.02420 2.86766 R7 2.69445 0.00062 0.01155 -0.03890 -0.02735 2.66710 R8 2.04831 -0.00012 0.00489 -0.01703 -0.01214 2.03617 R9 2.80946 0.00351 0.00993 -0.02834 -0.01842 2.79104 R10 1.83312 0.00009 0.00967 -0.03310 -0.02344 1.80968 R11 2.06170 0.00000 0.00449 -0.01546 -0.01097 2.05073 R12 2.06615 -0.00029 0.00597 -0.02103 -0.01506 2.05109 R13 2.90351 0.00832 0.01243 -0.02651 -0.01408 2.88943 R14 2.05770 0.00039 0.00431 -0.01423 -0.00992 2.04778 R15 2.06106 -0.00012 0.00510 -0.01776 -0.01266 2.04839 R16 2.69126 -0.00043 0.01036 -0.03622 -0.02586 2.66540 R17 2.05844 -0.00004 0.00460 -0.01590 -0.01131 2.04713 R18 2.05933 0.00001 0.00482 -0.01659 -0.01177 2.04755 R19 2.06040 0.00002 0.00513 -0.01764 -0.01251 2.04789 R20 1.82146 -0.00041 0.00963 -0.03350 -0.02387 1.79759 R21 2.70086 -0.00084 0.01993 -0.06983 -0.04990 2.65097 A1 1.89243 -0.00068 -0.00213 0.00666 0.00454 1.89697 A2 1.90000 -0.00016 -0.00173 0.00462 0.00287 1.90287 A3 1.93899 0.00000 0.00206 -0.00682 -0.00476 1.93423 A4 1.88168 -0.00108 -0.00202 0.00267 0.00066 1.88234 A5 1.93647 0.00189 0.00234 -0.00135 0.00100 1.93746 A6 1.91297 -0.00004 0.00123 -0.00527 -0.00404 1.90893 A7 1.93231 0.00084 0.00273 -0.00413 -0.00155 1.93076 A8 1.92127 -0.00032 -0.00220 -0.00174 -0.00400 1.91727 A9 1.91536 0.00007 -0.00041 0.00705 0.00662 1.92198 A10 1.92556 -0.00199 0.00111 -0.01638 -0.01529 1.91027 A11 1.93064 0.00265 0.00190 0.01286 0.01474 1.94538 A12 1.83653 -0.00135 -0.00350 0.00278 -0.00064 1.83589 A13 2.06244 -0.00188 -0.00233 -0.00264 -0.00553 2.05692 A14 2.11435 0.00264 0.00285 -0.00698 -0.00470 2.10966 A15 2.09479 -0.00111 -0.00310 0.00247 -0.00122 2.09357 A16 1.90400 -0.00677 -0.00206 -0.00742 -0.00958 1.89442 A17 1.93533 -0.00287 -0.00087 -0.00290 -0.00375 1.93158 A18 1.97187 0.01644 0.01161 0.00330 0.01491 1.98678 A19 1.88568 0.00205 -0.00326 0.00512 0.00191 1.88759 A20 1.88569 -0.00126 -0.00121 0.01172 0.01055 1.89624 A21 1.87876 -0.00800 -0.00492 -0.00922 -0.01407 1.86469 A22 1.95223 -0.00059 0.00386 -0.01019 -0.00634 1.94588 A23 1.93444 -0.00662 -0.00372 -0.00952 -0.01339 1.92106 A24 1.94382 0.01657 0.00810 0.01614 0.02427 1.96809 A25 1.90531 0.00148 -0.00232 0.00051 -0.00191 1.90340 A26 1.88874 -0.00781 -0.00298 -0.00624 -0.00911 1.87964 A27 1.83498 -0.00337 -0.00361 0.01044 0.00687 1.84185 A28 1.92421 -0.00002 0.00226 -0.00807 -0.00582 1.91839 A29 1.93284 0.00037 0.00146 -0.00371 -0.00225 1.93059 A30 1.90730 0.00012 0.00109 -0.00342 -0.00233 1.90497 A31 1.90255 -0.00017 -0.00129 0.00391 0.00261 1.90517 A32 1.89352 -0.00011 -0.00214 0.00684 0.00469 1.89822 A33 1.90286 -0.00020 -0.00151 0.00483 0.00332 1.90618 A34 1.89124 0.00641 0.00706 -0.00307 0.00400 1.89524 A35 1.88006 0.00296 0.00438 -0.00871 -0.00433 1.87573 A36 1.76639 0.00585 0.00379 0.00647 0.01026 1.77665 D1 -1.00632 0.00193 -0.00047 0.02763 0.02717 -0.97915 D2 1.12739 -0.00024 0.00127 0.00301 0.00428 1.13167 D3 3.14077 -0.00201 -0.00442 0.00943 0.00502 -3.13740 D4 1.10027 0.00235 -0.00018 0.03055 0.03037 1.13064 D5 -3.04921 0.00018 0.00156 0.00593 0.00749 -3.04172 D6 -1.03583 -0.00159 -0.00413 0.01235 0.00822 -1.02761 D7 -3.10678 0.00216 -0.00044 0.02968 0.02924 -3.07755 D8 -0.97308 -0.00001 0.00130 0.00506 0.00635 -0.96672 D9 1.04030 -0.00178 -0.00439 0.01147 0.00709 1.04739 D10 0.64345 0.00096 0.00903 0.05435 0.06333 0.70678 D11 -2.66122 -0.00160 -0.00752 0.00473 -0.00272 -2.66394 D12 -1.48774 0.00215 0.00921 0.07046 0.07955 -1.40819 D13 1.49077 -0.00041 -0.00735 0.02084 0.01350 1.50428 D14 2.77061 0.00341 0.01169 0.06921 0.08088 2.85149 D15 -0.53406 0.00085 -0.00487 0.01959 0.01483 -0.51923 D16 -3.12973 -0.00015 -0.00199 0.00673 0.00470 -3.12502 D17 -1.02265 -0.00014 -0.00115 0.00387 0.00269 -1.01996 D18 1.07381 -0.00008 -0.00141 0.00535 0.00390 1.07771 D19 -0.99204 -0.00065 0.00071 -0.01060 -0.00987 -1.00191 D20 1.11504 -0.00063 0.00155 -0.01345 -0.01188 1.10316 D21 -3.07169 -0.00057 0.00129 -0.01197 -0.01067 -3.08235 D22 1.09085 0.00069 0.00152 -0.00226 -0.00072 1.09013 D23 -3.08526 0.00070 0.00236 -0.00511 -0.00273 -3.08799 D24 -0.98880 0.00076 0.00210 -0.00363 -0.00152 -0.99032 D25 1.39587 0.00189 -0.00072 0.03738 0.03671 1.43258 D26 -0.74123 -0.00097 -0.00516 0.02928 0.02408 -0.71714 D27 -2.82073 0.00080 -0.00543 0.04043 0.03499 -2.78574 D28 -0.36107 0.00199 0.01961 0.10576 0.12543 -0.23564 D29 -2.43578 0.00545 0.02540 0.10587 0.13127 -2.30451 D30 1.73651 0.00636 0.02423 0.11757 0.14180 1.87831 D31 2.61445 -0.00067 0.00285 0.05474 0.05760 2.67206 D32 0.53975 0.00278 0.00864 0.05485 0.06344 0.60319 D33 -1.57115 0.00369 0.00747 0.06655 0.07397 -1.49717 D34 1.31856 0.00307 0.01988 0.03009 0.04986 1.36843 D35 -2.83391 -0.00015 0.01693 0.01683 0.03378 -2.80013 D36 -0.79751 0.00182 0.01510 0.03385 0.04891 -0.74860 D37 -2.85659 0.00409 0.02387 0.03091 0.05477 -2.80182 D38 -0.72588 0.00087 0.02093 0.01765 0.03869 -0.68719 D39 1.31052 0.00284 0.01910 0.03466 0.05382 1.36434 D40 -0.82416 0.00167 0.01694 0.03815 0.05501 -0.76914 D41 1.30656 -0.00155 0.01399 0.02490 0.03893 1.34549 D42 -2.94023 0.00042 0.01216 0.04191 0.05406 -2.88617 D43 1.52590 0.00705 0.04276 0.00685 0.04952 1.57542 D44 -0.62681 0.00235 0.03461 0.01340 0.04799 -0.57883 D45 -2.66111 0.00598 0.04042 0.01047 0.05101 -2.61009 D46 -1.29002 0.00351 -0.02816 0.31954 0.29139 -0.99864 Item Value Threshold Converged? Maximum Force 0.016571 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.709474 0.001800 NO RMS Displacement 0.159940 0.001200 NO Predicted change in Energy=-3.736774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775948 1.472052 -0.397023 2 1 0 2.065885 1.468610 -1.441903 3 1 0 0.967906 2.184535 -0.262582 4 1 0 2.614892 1.804966 0.200984 5 6 0 1.357575 0.084050 0.051258 6 6 0 0.259951 -0.438631 -0.813001 7 1 0 0.321061 -0.251814 -1.872416 8 1 0 -1.249698 1.129689 -0.938111 9 6 0 -0.712090 -1.421202 -0.292336 10 1 0 -0.332693 -1.819585 0.643083 11 1 0 -0.832421 -2.246292 -0.987184 12 6 0 -2.105620 -0.841560 -0.047415 13 1 0 -2.662593 -0.742823 -0.971704 14 1 0 -2.659089 -1.478495 0.632998 15 6 0 2.545018 -0.858521 -0.014651 16 1 0 2.243540 -1.853656 0.289236 17 1 0 2.943998 -0.899678 -1.021196 18 1 0 3.316119 -0.506545 0.660560 19 8 0 0.978334 0.106574 1.410534 20 1 0 0.078772 0.410197 1.469385 21 8 0 -2.068603 0.426832 0.568409 22 8 0 -2.032578 1.389321 -0.451519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084366 0.000000 3 H 1.085651 1.763209 0.000000 4 H 1.082714 1.764545 1.752577 0.000000 5 C 1.517413 2.155978 2.159254 2.136543 0.000000 6 C 2.474267 2.700831 2.772213 3.406999 1.491616 7 H 2.695403 2.487894 2.990948 3.713623 2.210812 8 H 3.092656 3.370722 2.546921 4.085167 2.978270 9 C 3.817357 4.170092 3.978016 4.660508 2.582122 10 H 4.045128 4.573027 4.306363 4.692663 2.613635 11 H 4.580171 4.733651 4.837195 5.450542 3.362282 12 C 4.532284 4.968193 4.318577 5.417475 3.586114 13 H 4.993654 5.241187 4.717288 5.976477 4.229885 14 H 5.425516 5.942729 5.232108 6.227570 4.348973 15 C 2.483798 2.771671 3.436415 2.673116 1.517500 16 H 3.427817 3.750448 4.270683 3.678480 2.143892 17 H 2.716439 2.560638 3.740696 2.986158 2.152816 18 H 2.721297 3.143990 3.688931 2.458865 2.134466 19 O 2.401662 3.342799 2.667836 2.650636 1.411369 20 H 2.737046 3.680279 2.634112 3.160083 1.937213 21 O 4.099404 4.713878 3.605614 4.895853 3.481902 22 O 3.809814 4.217173 3.109817 4.711421 3.667377 6 7 8 9 10 6 C 0.000000 7 H 1.077494 0.000000 8 H 2.180441 2.291018 0.000000 9 C 1.476957 2.220703 2.685721 0.000000 10 H 2.092473 3.035298 3.469768 1.085200 0.000000 11 H 2.119258 2.468218 3.402026 1.085388 1.757719 12 C 2.518809 3.093091 2.326320 1.529019 2.139297 13 H 2.942615 3.155085 2.345998 2.173983 3.032389 14 H 3.419507 4.082051 3.355204 2.156463 2.351289 15 C 2.456666 2.960637 4.382423 3.316998 3.104429 16 H 2.674295 3.306745 4.754939 3.043188 2.600644 17 H 2.731304 2.832685 4.659649 3.764333 3.788503 18 H 3.393547 3.930806 5.106829 4.239231 3.877914 19 O 2.399465 3.367226 3.395148 2.844539 2.453133 20 H 2.441848 3.415347 2.842277 2.661418 2.413298 21 O 2.842443 3.482625 1.853164 2.448722 2.839956 22 O 2.954279 3.201857 0.957643 3.109352 3.792735 11 12 13 14 15 11 H 0.000000 12 C 2.116005 0.000000 13 H 2.368584 1.083641 0.000000 14 H 2.559535 1.083964 1.765303 0.000000 15 C 3.778734 4.650785 5.296089 5.280772 0.000000 16 H 3.353349 4.478043 5.185949 4.928965 1.083296 17 H 4.009472 5.142983 5.609004 5.870773 1.083518 18 H 4.790843 5.478022 6.202026 6.053806 1.083695 19 O 3.816263 3.540530 4.433158 4.043248 2.327457 20 H 3.731212 2.939242 3.847526 3.429663 3.145534 21 O 3.330707 1.410470 2.023083 1.995775 4.824686 22 O 3.865877 2.268362 2.283321 3.129388 5.118402 16 17 18 19 20 16 H 0.000000 17 H 1.765771 0.000000 18 H 1.761538 1.766729 0.000000 19 O 2.588544 3.284766 2.530536 0.000000 20 H 3.347239 4.016004 3.460496 0.951243 0.000000 21 O 4.886015 5.423342 5.465796 3.177352 2.328788 22 O 5.417639 5.507300 5.782698 3.765405 3.017673 21 22 21 O 0.000000 22 O 1.402832 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744876 1.497430 -0.370406 2 1 0 2.007826 1.542719 -1.421432 3 1 0 0.934408 2.195361 -0.184202 4 1 0 2.596020 1.811977 0.220258 5 6 0 1.350257 0.087044 0.026620 6 6 0 0.235318 -0.407923 -0.831773 7 1 0 0.267498 -0.174175 -1.883115 8 1 0 -1.290615 1.149493 -0.849216 9 6 0 -0.714421 -1.421899 -0.330523 10 1 0 -0.307614 -1.857233 0.576478 11 1 0 -0.845439 -2.216821 -1.057847 12 6 0 -2.106163 -0.867269 -0.025007 13 1 0 -2.687592 -0.733508 -0.929621 14 1 0 -2.636372 -1.538867 0.640432 15 6 0 2.543749 -0.840030 -0.110915 16 1 0 2.258850 -1.850459 0.156285 17 1 0 2.917016 -0.833031 -1.128085 18 1 0 3.328898 -0.510496 0.559415 19 8 0 1.005968 0.046136 1.394740 20 1 0 0.105616 0.338043 1.489721 21 8 0 -2.064314 0.373159 0.645077 22 8 0 -2.062928 1.379815 -0.331948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5938156 1.0850340 0.9483554 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.1885722225 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.1733919530 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 -0.030414 -0.013282 -0.019909 Ang= -4.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.014257850 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386238 0.003610172 0.000025181 2 1 0.001608129 0.000740130 -0.004111196 3 1 -0.003276981 0.001903499 0.000026434 4 1 0.003880799 0.001890336 0.001838891 5 6 0.000892539 0.001093801 -0.002597836 6 6 -0.001201420 0.000308668 -0.001097641 7 1 0.000924054 0.000476508 -0.005105603 8 1 0.013963030 0.001621478 -0.006001351 9 6 0.000099782 -0.001497566 -0.000017177 10 1 0.000647385 -0.002015816 0.002962060 11 1 -0.000235655 -0.005000271 -0.002964101 12 6 -0.003612743 -0.002935287 0.003158207 13 1 -0.003533319 -0.001046058 -0.003643412 14 1 -0.002807853 -0.003157912 0.002260991 15 6 0.002009242 -0.002487984 -0.001111080 16 1 -0.000021686 -0.004184334 0.001182728 17 1 0.002270726 -0.000676181 -0.003485629 18 1 0.003694302 0.000732632 0.002617386 19 8 0.004963029 -0.003291050 0.006048935 20 1 -0.010474285 0.006201898 0.001834726 21 8 0.000159991 -0.005492566 0.010509118 22 8 -0.009562828 0.013205905 -0.002329633 ------------------------------------------------------------------- Cartesian Forces: Max 0.013963030 RMS 0.004223538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018246648 RMS 0.004424342 Search for a local minimum. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.39D-03 DEPred=-3.74D-03 R=-6.39D-01 Trust test=-6.39D-01 RLast= 4.62D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67281. Iteration 1 RMS(Cart)= 0.10492577 RMS(Int)= 0.00308638 Iteration 2 RMS(Cart)= 0.00535965 RMS(Int)= 0.00003568 Iteration 3 RMS(Cart)= 0.00003766 RMS(Int)= 0.00002639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00439 0.00844 0.00000 0.00844 2.05760 R2 2.05158 0.00369 0.00814 0.00000 0.00814 2.05973 R3 2.04603 0.00460 0.00814 0.00000 0.00814 2.05417 R4 2.86750 0.00861 0.01452 0.00000 0.01452 2.88202 R5 2.81875 0.00705 0.00900 0.00000 0.00900 2.82775 R6 2.86766 0.01037 0.01628 0.00000 0.01628 2.88394 R7 2.66710 0.00912 0.01840 0.00000 0.01840 2.68550 R8 2.03617 0.00516 0.00817 0.00000 0.00817 2.04434 R9 2.79104 0.00881 0.01239 0.00000 0.01239 2.80343 R10 1.80968 0.01402 0.01577 0.00000 0.01577 1.82545 R11 2.05073 0.00352 0.00738 0.00000 0.00738 2.05811 R12 2.05109 0.00573 0.01013 0.00000 0.01013 2.06122 R13 2.88943 0.00638 0.00948 0.00000 0.00948 2.89890 R14 2.04778 0.00483 0.00667 0.00000 0.00667 2.05446 R15 2.04839 0.00471 0.00852 0.00000 0.00852 2.05691 R16 2.66540 0.00947 0.01740 0.00000 0.01740 2.68280 R17 2.04713 0.00418 0.00761 0.00000 0.00761 2.05474 R18 2.04755 0.00410 0.00792 0.00000 0.00792 2.05548 R19 2.04789 0.00450 0.00842 0.00000 0.00842 2.05630 R20 1.79759 0.01200 0.01606 0.00000 0.01606 1.81365 R21 2.65097 0.01634 0.03357 0.00000 0.03357 2.68454 A1 1.89697 -0.00024 -0.00305 0.00000 -0.00305 1.89391 A2 1.90287 -0.00106 -0.00193 0.00000 -0.00193 1.90094 A3 1.93423 0.00104 0.00320 0.00000 0.00320 1.93743 A4 1.88234 0.00020 -0.00044 0.00000 -0.00044 1.88190 A5 1.93746 -0.00111 -0.00067 0.00000 -0.00067 1.93679 A6 1.90893 0.00113 0.00272 0.00000 0.00272 1.91165 A7 1.93076 0.00010 0.00104 0.00000 0.00108 1.93184 A8 1.91727 0.00040 0.00269 0.00000 0.00270 1.91998 A9 1.92198 -0.00137 -0.00446 0.00000 -0.00445 1.91753 A10 1.91027 -0.00001 0.01029 0.00000 0.01029 1.92057 A11 1.94538 -0.00067 -0.00992 0.00000 -0.00992 1.93547 A12 1.83589 0.00163 0.00043 0.00000 0.00042 1.83631 A13 2.05692 -0.00177 0.00372 0.00000 0.00386 2.06078 A14 2.10966 0.00441 0.00316 0.00000 0.00330 2.11296 A15 2.09357 -0.00247 0.00082 0.00000 0.00097 2.09453 A16 1.89442 0.00275 0.00645 0.00000 0.00648 1.90089 A17 1.93158 -0.00144 0.00252 0.00000 0.00251 1.93409 A18 1.98678 -0.00132 -0.01003 0.00000 -0.01003 1.97675 A19 1.88759 -0.00070 -0.00128 0.00000 -0.00129 1.88630 A20 1.89624 -0.00196 -0.00710 0.00000 -0.00710 1.88914 A21 1.86469 0.00261 0.00947 0.00000 0.00946 1.87415 A22 1.94588 -0.00029 0.00427 0.00000 0.00428 1.95016 A23 1.92106 0.00187 0.00901 0.00000 0.00903 1.93009 A24 1.96809 -0.00313 -0.01633 0.00000 -0.01634 1.95176 A25 1.90340 -0.00115 0.00128 0.00000 0.00131 1.90470 A26 1.87964 0.00354 0.00613 0.00000 0.00612 1.88576 A27 1.84185 -0.00082 -0.00462 0.00000 -0.00463 1.83722 A28 1.91839 0.00132 0.00392 0.00000 0.00392 1.92231 A29 1.93059 0.00096 0.00152 0.00000 0.00152 1.93210 A30 1.90497 0.00078 0.00157 0.00000 0.00157 1.90654 A31 1.90517 -0.00103 -0.00176 0.00000 -0.00176 1.90341 A32 1.89822 -0.00112 -0.00316 0.00000 -0.00316 1.89506 A33 1.90618 -0.00097 -0.00223 0.00000 -0.00223 1.90394 A34 1.89524 0.00162 -0.00269 0.00000 -0.00269 1.89255 A35 1.87573 0.01825 0.00291 0.00000 0.00291 1.87864 A36 1.77665 0.00548 -0.00690 0.00000 -0.00690 1.76975 D1 -0.97915 -0.00064 -0.01828 0.00000 -0.01828 -0.99743 D2 1.13167 -0.00033 -0.00288 0.00000 -0.00288 1.12879 D3 -3.13740 0.00109 -0.00338 0.00000 -0.00338 -3.14078 D4 1.13064 -0.00099 -0.02043 0.00000 -0.02043 1.11021 D5 -3.04172 -0.00068 -0.00504 0.00000 -0.00504 -3.04675 D6 -1.02761 0.00074 -0.00553 0.00000 -0.00553 -1.03314 D7 -3.07755 -0.00071 -0.01967 0.00000 -0.01967 -3.09722 D8 -0.96672 -0.00040 -0.00427 0.00000 -0.00427 -0.97099 D9 1.04739 0.00101 -0.00477 0.00000 -0.00477 1.04262 D10 0.70678 -0.00053 -0.04261 0.00000 -0.04260 0.66418 D11 -2.66394 -0.00003 0.00183 0.00000 0.00181 -2.66212 D12 -1.40819 -0.00108 -0.05352 0.00000 -0.05350 -1.46169 D13 1.50428 -0.00059 -0.00909 0.00000 -0.00909 1.49519 D14 2.85149 -0.00268 -0.05441 0.00000 -0.05441 2.79708 D15 -0.51923 -0.00218 -0.00998 0.00000 -0.01000 -0.52923 D16 -3.12502 -0.00038 -0.00316 0.00000 -0.00316 -3.12818 D17 -1.01996 -0.00019 -0.00181 0.00000 -0.00180 -1.02176 D18 1.07771 -0.00029 -0.00263 0.00000 -0.00262 1.07509 D19 -1.00191 -0.00001 0.00664 0.00000 0.00664 -0.99527 D20 1.10316 0.00019 0.00800 0.00000 0.00799 1.11115 D21 -3.08235 0.00008 0.00718 0.00000 0.00718 -3.07518 D22 1.09013 0.00011 0.00048 0.00000 0.00048 1.09061 D23 -3.08799 0.00031 0.00184 0.00000 0.00184 -3.08616 D24 -0.99032 0.00021 0.00102 0.00000 0.00102 -0.98930 D25 1.43258 -0.00214 -0.02470 0.00000 -0.02471 1.40787 D26 -0.71714 -0.00084 -0.01620 0.00000 -0.01619 -0.73334 D27 -2.78574 -0.00145 -0.02354 0.00000 -0.02354 -2.80928 D28 -0.23564 -0.00185 -0.08439 0.00000 -0.08441 -0.32005 D29 -2.30451 -0.00183 -0.08832 0.00000 -0.08832 -2.39283 D30 1.87831 -0.00324 -0.09541 0.00000 -0.09540 1.78291 D31 2.67206 -0.00123 -0.03876 0.00000 -0.03876 2.63330 D32 0.60319 -0.00121 -0.04268 0.00000 -0.04267 0.56051 D33 -1.49717 -0.00262 -0.04977 0.00000 -0.04976 -1.54693 D34 1.36843 -0.00131 -0.03355 0.00000 -0.03353 1.33490 D35 -2.80013 -0.00169 -0.02273 0.00000 -0.02273 -2.82286 D36 -0.74860 -0.00345 -0.03291 0.00000 -0.03289 -0.78149 D37 -2.80182 -0.00008 -0.03685 0.00000 -0.03685 -2.83867 D38 -0.68719 -0.00045 -0.02603 0.00000 -0.02605 -0.71324 D39 1.36434 -0.00222 -0.03621 0.00000 -0.03622 1.32812 D40 -0.76914 -0.00051 -0.03701 0.00000 -0.03701 -0.80615 D41 1.34549 -0.00089 -0.02619 0.00000 -0.02621 1.31928 D42 -2.88617 -0.00265 -0.03637 0.00000 -0.03637 -2.92254 D43 1.57542 -0.00304 -0.03332 0.00000 -0.03329 1.54213 D44 -0.57883 -0.00313 -0.03228 0.00000 -0.03228 -0.61111 D45 -2.61009 -0.00306 -0.03432 0.00000 -0.03435 -2.64444 D46 -0.99864 -0.00933 -0.19605 0.00000 -0.19605 -1.19468 Item Value Threshold Converged? Maximum Force 0.018247 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.468031 0.001800 NO RMS Displacement 0.107333 0.001200 NO Predicted change in Energy=-3.356248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734524 1.472968 -0.459146 2 1 0 2.074222 1.446006 -1.493283 3 1 0 0.902232 2.172976 -0.386399 4 1 0 2.540298 1.847854 0.166796 5 6 0 1.322747 0.083997 0.017433 6 6 0 0.255654 -0.482909 -0.865221 7 1 0 0.319460 -0.291924 -1.928134 8 1 0 -1.005467 1.225811 -0.690440 9 6 0 -0.722832 -1.469794 -0.346151 10 1 0 -0.331411 -1.905636 0.571991 11 1 0 -0.878174 -2.276075 -1.064145 12 6 0 -2.095865 -0.858017 -0.039937 13 1 0 -2.668634 -0.680085 -0.946700 14 1 0 -2.666194 -1.508828 0.620321 15 6 0 2.534944 -0.843008 0.033932 16 1 0 2.241193 -1.837662 0.360490 17 1 0 2.980258 -0.911318 -0.956090 18 1 0 3.274544 -0.453681 0.730698 19 8 0 0.883250 0.147223 1.367392 20 1 0 -0.024456 0.458807 1.376780 21 8 0 -1.981445 0.373649 0.656762 22 8 0 -1.875236 1.407669 -0.311543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088834 0.000000 3 H 1.089960 1.768400 0.000000 4 H 1.087021 1.770471 1.759258 0.000000 5 C 1.525099 2.168420 2.168812 2.148471 0.000000 6 C 2.485439 2.724402 2.775078 3.423027 1.496379 7 H 2.697254 2.507726 2.965182 3.728204 2.221066 8 H 2.760821 3.190224 2.151483 3.700573 2.688011 9 C 3.835521 4.200157 3.989014 4.681658 2.594390 10 H 4.092224 4.613668 4.367547 4.743373 2.646208 11 H 4.609506 4.770188 4.839757 5.496177 3.403500 12 C 4.503455 4.981000 4.277329 5.372009 3.546490 13 H 4.925561 5.226251 4.604887 5.896043 4.176661 14 H 5.424267 5.972429 5.225212 6.211325 4.337305 15 C 2.499509 2.790024 3.455226 2.694145 1.526117 16 H 3.448013 3.774497 4.293702 3.702703 2.157314 17 H 2.735622 2.581947 3.762394 3.011223 2.164657 18 H 2.738497 3.161593 3.711482 2.480759 2.146475 19 O 2.412158 3.359867 2.679518 2.660711 1.421106 20 H 2.737363 3.690023 2.627913 3.157764 1.950196 21 O 4.032639 4.713924 3.555468 4.781162 3.377917 22 O 3.613366 4.122644 2.881949 4.463128 3.476698 6 7 8 9 10 6 C 0.000000 7 H 1.081818 0.000000 8 H 2.130892 2.364496 0.000000 9 C 1.483514 2.230789 2.732162 0.000000 10 H 2.105797 3.046034 3.442970 1.089107 0.000000 11 H 2.130864 2.473390 3.524070 1.090750 1.764403 12 C 2.520207 3.117618 2.440177 1.534033 2.141322 13 H 2.932060 3.169004 2.542486 2.184134 3.044833 14 H 3.434609 4.109697 3.457508 2.170771 2.368755 15 C 2.476552 3.010276 4.164041 3.339226 3.103978 16 H 2.698164 3.364545 4.585861 3.069221 2.582178 17 H 2.759575 2.899717 4.530330 3.794311 3.780325 18 H 3.414895 3.978451 4.812361 4.262758 3.890537 19 O 2.403228 3.372121 2.994207 2.851399 2.514417 20 H 2.447828 3.406514 2.413312 2.678755 2.516446 21 O 2.838087 3.524038 1.869135 2.447085 2.815127 22 O 2.901988 3.212269 0.965988 3.099843 3.760587 11 12 13 14 15 11 H 0.000000 12 C 2.131352 0.000000 13 H 2.401400 1.087173 0.000000 14 H 2.573540 1.088472 1.772675 0.000000 15 C 3.861196 4.631422 5.297679 5.276268 0.000000 16 H 3.457202 4.464316 5.211058 4.925250 1.087321 17 H 4.094110 5.158411 5.653630 5.892750 1.087711 18 H 4.877258 5.440465 6.179505 6.034723 1.088148 19 O 3.858414 3.444736 4.319183 3.987377 2.342384 20 H 3.763846 2.834052 3.699637 3.379734 3.169936 21 O 3.346606 1.419678 2.038058 2.003480 4.718680 22 O 3.889796 2.292549 2.321987 3.162268 4.963324 16 17 18 19 20 16 H 0.000000 17 H 1.771360 0.000000 18 H 1.766429 1.772369 0.000000 19 O 2.607226 3.304015 2.546517 0.000000 20 H 3.382274 4.043245 3.483311 0.959741 0.000000 21 O 4.775808 5.373167 5.321218 2.960193 2.086980 22 O 5.284769 5.419313 5.574148 3.466525 2.678836 21 22 21 O 0.000000 22 O 1.420596 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742618 1.442471 -0.461905 2 1 0 2.084965 1.405634 -1.494863 3 1 0 0.920970 2.155499 -0.394837 4 1 0 2.552177 1.807755 0.164829 5 6 0 1.308111 0.062150 0.019598 6 6 0 0.235084 -0.492274 -0.863792 7 1 0 0.305009 -0.307084 -1.927345 8 1 0 -1.000142 1.236383 -0.700507 9 6 0 -0.760010 -1.461666 -0.343333 10 1 0 -0.378093 -1.899325 0.577943 11 1 0 -0.925571 -2.268694 -1.058197 12 6 0 -2.124390 -0.827501 -0.044068 13 1 0 -2.691631 -0.644882 -0.953371 14 1 0 -2.706635 -1.466494 0.617332 15 6 0 2.505860 -0.883279 0.043953 16 1 0 2.195876 -1.871822 0.374042 17 1 0 2.953041 -0.962881 -0.944382 18 1 0 3.249262 -0.502220 0.741244 19 8 0 0.865587 0.138201 1.367905 20 1 0 -0.037246 0.463728 1.373116 21 8 0 -1.993143 0.405391 0.647479 22 8 0 -1.868146 1.433282 -0.325099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5433824 1.1424419 0.9854352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.7572988774 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.7418104964 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.010220 -0.004408 -0.007363 Ang= -1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.020166 0.008909 0.012564 Ang= 2.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.017652062 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570386 0.001639319 -0.000582435 2 1 0.000635916 0.000319248 -0.001287095 3 1 -0.000394169 0.001003932 0.000187947 4 1 0.001109466 0.000843267 0.000539981 5 6 0.001282280 0.000077790 0.002262482 6 6 0.000013876 -0.000508481 -0.001874637 7 1 0.000445452 -0.000283719 -0.001687965 8 1 0.004912007 0.001030418 -0.003562337 9 6 0.000032582 -0.002052313 -0.000830637 10 1 0.000357064 -0.000644222 0.000884150 11 1 -0.000129429 -0.001445764 -0.000850493 12 6 -0.001180963 -0.000119108 0.002474077 13 1 -0.001490925 -0.000154190 -0.001237228 14 1 -0.000744067 -0.001067019 0.000688420 15 6 0.000908830 -0.001002066 -0.000923300 16 1 0.000066253 -0.001335536 0.000443546 17 1 0.000914415 -0.000365671 -0.001031135 18 1 0.001197060 0.000223417 0.000883790 19 8 0.002402690 -0.000591967 0.000651274 20 1 -0.003686905 0.001673687 0.002050280 21 8 -0.002343819 -0.000474341 0.000198552 22 8 -0.004878002 0.003233319 0.002602761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912007 RMS 0.001585539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007724575 RMS 0.002236034 Search for a local minimum. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00258 0.00600 0.00675 Eigenvalues --- 0.00760 0.01049 0.01201 0.03103 0.04160 Eigenvalues --- 0.04814 0.05016 0.05433 0.05475 0.05530 Eigenvalues --- 0.05613 0.05631 0.05693 0.06915 0.07290 Eigenvalues --- 0.09375 0.11707 0.13231 0.14316 0.15666 Eigenvalues --- 0.15758 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16355 0.16408 0.17120 Eigenvalues --- 0.22033 0.22083 0.23067 0.27375 0.28310 Eigenvalues --- 0.29221 0.30948 0.32576 0.33231 0.33701 Eigenvalues --- 0.33990 0.34031 0.34068 0.34097 0.34167 Eigenvalues --- 0.34240 0.34269 0.34455 0.34804 0.35543 Eigenvalues --- 0.39272 0.40004 0.47697 0.51819 0.52373 RFO step: Lambda=-1.59224685D-03 EMin= 2.29444596D-03 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.07673513 RMS(Int)= 0.00296611 Iteration 2 RMS(Cart)= 0.00412031 RMS(Int)= 0.00007191 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00007147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00141 0.00000 0.00228 0.00228 2.05988 R2 2.05973 0.00096 0.00000 0.00142 0.00142 2.06115 R3 2.05417 0.00142 0.00000 0.00235 0.00236 2.05653 R4 2.88202 0.00434 0.00000 0.00893 0.00893 2.89095 R5 2.82775 0.00640 0.00000 0.01157 0.01157 2.83931 R6 2.88394 0.00395 0.00000 0.00861 0.00861 2.89255 R7 2.68550 0.00301 0.00000 0.00362 0.00362 2.68912 R8 2.04434 0.00163 0.00000 0.00278 0.00278 2.04712 R9 2.80343 0.00486 0.00000 0.00874 0.00874 2.81217 R10 1.82545 0.00563 0.00000 0.00655 0.00655 1.83200 R11 2.05811 0.00113 0.00000 0.00172 0.00173 2.05984 R12 2.06122 0.00165 0.00000 0.00280 0.00280 2.06402 R13 2.89890 0.00633 0.00000 0.01274 0.01275 2.91165 R14 2.05446 0.00179 0.00000 0.00317 0.00317 2.05763 R15 2.05691 0.00145 0.00000 0.00239 0.00239 2.05930 R16 2.68280 0.00273 0.00000 0.00346 0.00346 2.68626 R17 2.05474 0.00134 0.00000 0.00218 0.00218 2.05692 R18 2.05548 0.00134 0.00000 0.00212 0.00212 2.05760 R19 2.05630 0.00146 0.00000 0.00236 0.00236 2.05866 R20 1.81365 0.00405 0.00000 0.00421 0.00421 1.81786 R21 2.68454 0.00376 0.00000 0.00446 0.00446 2.68900 A1 1.89391 -0.00031 0.00000 -0.00013 -0.00014 1.89378 A2 1.90094 -0.00048 0.00000 -0.00225 -0.00225 1.89869 A3 1.93743 0.00038 0.00000 0.00153 0.00153 1.93896 A4 1.88190 -0.00051 0.00000 -0.00165 -0.00165 1.88025 A5 1.93679 0.00047 0.00000 0.00093 0.00093 1.93772 A6 1.91165 0.00041 0.00000 0.00140 0.00140 1.91305 A7 1.93184 0.00075 0.00000 0.00186 0.00184 1.93368 A8 1.91998 -0.00019 0.00000 -0.00246 -0.00246 1.91751 A9 1.91753 -0.00057 0.00000 -0.00170 -0.00171 1.91582 A10 1.92057 -0.00107 0.00000 -0.00544 -0.00544 1.91513 A11 1.93547 0.00075 0.00000 0.00515 0.00515 1.94062 A12 1.83631 0.00029 0.00000 0.00253 0.00253 1.83884 A13 2.06078 -0.00106 0.00000 -0.00600 -0.00639 2.05439 A14 2.11296 0.00200 0.00000 0.00399 0.00361 2.11657 A15 2.09453 -0.00109 0.00000 -0.00639 -0.00678 2.08776 A16 1.90089 -0.00246 0.00000 -0.00311 -0.00315 1.89774 A17 1.93409 -0.00195 0.00000 -0.00508 -0.00508 1.92901 A18 1.97675 0.00772 0.00000 0.02030 0.02029 1.99704 A19 1.88630 0.00081 0.00000 -0.00487 -0.00491 1.88139 A20 1.88914 -0.00161 0.00000 -0.00265 -0.00268 1.88645 A21 1.87415 -0.00273 0.00000 -0.00558 -0.00558 1.86857 A22 1.95016 -0.00015 0.00000 0.00330 0.00318 1.95334 A23 1.93009 -0.00271 0.00000 -0.01186 -0.01183 1.91826 A24 1.95176 0.00658 0.00000 0.01753 0.01747 1.96923 A25 1.90470 0.00033 0.00000 -0.00632 -0.00634 1.89836 A26 1.88576 -0.00245 0.00000 0.00272 0.00258 1.88833 A27 1.83722 -0.00177 0.00000 -0.00603 -0.00596 1.83126 A28 1.92231 0.00044 0.00000 0.00173 0.00173 1.92404 A29 1.93210 0.00056 0.00000 0.00239 0.00239 1.93450 A30 1.90654 0.00030 0.00000 0.00097 0.00097 1.90750 A31 1.90341 -0.00045 0.00000 -0.00141 -0.00141 1.90200 A32 1.89506 -0.00044 0.00000 -0.00201 -0.00201 1.89304 A33 1.90394 -0.00044 0.00000 -0.00180 -0.00180 1.90214 A34 1.89255 0.00360 0.00000 0.01254 0.01254 1.90510 A35 1.87864 0.00764 0.00000 0.02250 0.02250 1.90114 A36 1.76975 0.00453 0.00000 0.01844 0.01844 1.78819 D1 -0.99743 0.00064 0.00000 0.01013 0.01013 -0.98730 D2 1.12879 -0.00034 0.00000 0.00287 0.00287 1.13166 D3 -3.14078 -0.00043 0.00000 0.00354 0.00354 -3.13724 D4 1.11021 0.00082 0.00000 0.01162 0.01162 1.12183 D5 -3.04675 -0.00016 0.00000 0.00436 0.00436 -3.04240 D6 -1.03314 -0.00025 0.00000 0.00503 0.00503 -1.02811 D7 -3.09722 0.00073 0.00000 0.01105 0.01105 -3.08617 D8 -0.97099 -0.00025 0.00000 0.00379 0.00378 -0.96721 D9 1.04262 -0.00033 0.00000 0.00446 0.00446 1.04708 D10 0.66418 0.00013 0.00000 -0.00397 -0.00399 0.66020 D11 -2.66212 -0.00094 0.00000 -0.05612 -0.05612 -2.71824 D12 -1.46169 0.00059 -0.00001 0.00154 0.00153 -1.46017 D13 1.49519 -0.00048 0.00000 -0.05061 -0.05061 1.44458 D14 2.79708 0.00044 -0.00001 -0.00132 -0.00132 2.79575 D15 -0.52923 -0.00064 0.00000 -0.05347 -0.05346 -0.58269 D16 -3.12818 -0.00030 0.00000 -0.00129 -0.00130 -3.12948 D17 -1.02176 -0.00021 0.00000 -0.00036 -0.00036 -1.02213 D18 1.07509 -0.00021 0.00000 -0.00047 -0.00047 1.07462 D19 -0.99527 -0.00019 0.00000 -0.00418 -0.00417 -0.99944 D20 1.11115 -0.00010 0.00000 -0.00324 -0.00324 1.10791 D21 -3.07518 -0.00011 0.00000 -0.00336 -0.00335 -3.07853 D22 1.09061 0.00031 0.00000 0.00054 0.00054 1.09115 D23 -3.08616 0.00039 0.00000 0.00147 0.00148 -3.08468 D24 -0.98930 0.00039 0.00000 0.00136 0.00136 -0.98794 D25 1.40787 0.00018 0.00000 -0.01759 -0.01760 1.39027 D26 -0.73334 -0.00089 0.00000 -0.02225 -0.02224 -0.75558 D27 -2.80928 -0.00017 0.00000 -0.01994 -0.01995 -2.82922 D28 -0.32005 0.00014 -0.00001 0.02576 0.02574 -0.29431 D29 -2.39283 0.00184 -0.00001 0.03672 0.03668 -2.35615 D30 1.78291 0.00140 -0.00001 0.03344 0.03342 1.81633 D31 2.63330 -0.00095 0.00000 -0.02732 -0.02731 2.60599 D32 0.56051 0.00076 0.00000 -0.01637 -0.01636 0.54415 D33 -1.54693 0.00031 -0.00001 -0.01964 -0.01962 -1.56655 D34 1.33490 0.00113 0.00000 -0.02241 -0.02240 1.31250 D35 -2.82286 -0.00044 0.00000 -0.03654 -0.03652 -2.85938 D36 -0.78149 -0.00027 0.00000 -0.04069 -0.04075 -0.82224 D37 -2.83867 0.00185 0.00000 -0.01517 -0.01515 -2.85382 D38 -0.71324 0.00028 0.00000 -0.02930 -0.02928 -0.74252 D39 1.32812 0.00045 0.00000 -0.03345 -0.03350 1.29462 D40 -0.80615 0.00054 0.00000 -0.02516 -0.02513 -0.83128 D41 1.31928 -0.00103 0.00000 -0.03929 -0.03926 1.28002 D42 -2.92254 -0.00086 0.00000 -0.04344 -0.04348 -2.96602 D43 1.54213 0.00267 0.00000 0.03973 0.03976 1.58189 D44 -0.61111 0.00025 0.00000 0.02222 0.02218 -0.58893 D45 -2.64444 0.00190 0.00000 0.03125 0.03125 -2.61319 D46 -1.19468 -0.00046 -0.00002 -0.10650 -0.10652 -1.30120 Item Value Threshold Converged? Maximum Force 0.007725 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.301463 0.001800 NO RMS Displacement 0.078938 0.001200 NO Predicted change in Energy=-8.295315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797224 1.469591 -0.494323 2 1 0 2.137702 1.412163 -1.528230 3 1 0 0.987907 2.198493 -0.436346 4 1 0 2.615422 1.832911 0.124447 5 6 0 1.339796 0.100214 0.011580 6 6 0 0.261518 -0.461561 -0.871160 7 1 0 0.344557 -0.291942 -1.937858 8 1 0 -1.121565 1.378221 -0.545309 9 6 0 -0.710793 -1.465248 -0.359516 10 1 0 -0.318179 -1.894768 0.562173 11 1 0 -0.837161 -2.277330 -1.078908 12 6 0 -2.113589 -0.900385 -0.064406 13 1 0 -2.678911 -0.718822 -0.977118 14 1 0 -2.670773 -1.598229 0.560160 15 6 0 2.528648 -0.863096 0.051910 16 1 0 2.207449 -1.843275 0.399558 17 1 0 2.976802 -0.966797 -0.934987 18 1 0 3.278602 -0.480509 0.743273 19 8 0 0.896597 0.208537 1.359481 20 1 0 0.002543 0.563419 1.370212 21 8 0 -2.075418 0.308805 0.681980 22 8 0 -2.034763 1.407630 -0.221204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090040 0.000000 3 H 1.090712 1.769903 0.000000 4 H 1.088267 1.771041 1.759814 0.000000 5 C 1.529827 2.174599 2.174221 2.154576 0.000000 6 C 2.495947 2.731785 2.791521 3.434633 1.502500 7 H 2.701302 2.507417 2.978372 3.731612 2.223645 8 H 2.920663 3.404425 2.265963 3.823661 2.828732 9 C 3.862849 4.214180 4.039119 4.709117 2.606396 10 H 4.112180 4.619192 4.411087 4.763739 2.651789 11 H 4.617482 4.760679 4.876141 5.501134 3.403090 12 C 4.593046 5.056099 4.400074 5.465356 3.596225 13 H 5.005799 5.295714 4.716854 5.979527 4.218809 14 H 5.521453 6.045268 5.366009 6.317153 4.389796 15 C 2.504951 2.797585 3.462023 2.698378 1.530674 16 H 3.455776 3.784060 4.303708 3.708971 2.163446 17 H 2.742549 2.591423 3.771393 3.015188 2.171242 18 H 2.743905 3.169161 3.716966 2.484887 2.152111 19 O 2.416191 3.365700 2.682025 2.668007 1.423024 20 H 2.741991 3.698681 2.628319 3.160803 1.961806 21 O 4.210519 4.883934 3.769023 4.963640 3.486636 22 O 3.842207 4.372392 3.131818 4.682367 3.626454 6 7 8 9 10 6 C 0.000000 7 H 1.083287 0.000000 8 H 2.324628 2.622622 0.000000 9 C 1.488139 2.231945 2.878988 0.000000 10 H 2.108216 3.042766 3.547450 1.090020 0.000000 11 H 2.132433 2.464958 3.705222 1.092232 1.763191 12 C 2.546478 3.150000 2.531289 1.540778 2.145902 13 H 2.953562 3.201032 2.647523 2.193643 3.053739 14 H 3.455289 4.127795 3.532897 2.169103 2.371211 15 C 2.480558 3.009260 4.324838 3.320518 3.070690 16 H 2.703795 3.367569 4.727911 3.038953 2.531381 17 H 2.762626 2.896531 4.737886 3.765366 3.736244 18 H 3.421922 3.979026 4.947402 4.254543 3.869077 19 O 2.414150 3.380484 3.011538 2.887943 2.556418 20 H 2.478185 3.433939 2.365743 2.759764 2.607388 21 O 2.909807 3.616729 1.886724 2.468639 2.820989 22 O 3.031373 3.390665 0.969454 3.166300 3.803442 11 12 13 14 15 11 H 0.000000 12 C 2.134118 0.000000 13 H 2.414819 1.088851 0.000000 14 H 2.551442 1.089736 1.771058 0.000000 15 C 3.821973 4.643843 5.310215 5.275672 0.000000 16 H 3.412319 4.446985 5.199629 4.887012 1.088475 17 H 4.035409 5.164726 5.661303 5.876161 1.088835 18 H 4.846485 5.468488 6.205522 6.056228 1.089398 19 O 3.889884 3.509755 4.370806 4.077922 2.349837 20 H 3.843585 2.945991 3.787386 3.532070 3.186545 21 O 3.364833 1.421509 2.042750 2.001515 4.792470 22 O 3.968480 2.314677 2.346940 3.170208 5.104459 16 17 18 19 20 16 H 0.000000 17 H 1.772323 0.000000 18 H 1.767099 1.773166 0.000000 19 O 2.617196 3.312589 2.555082 0.000000 20 H 3.405283 4.062231 3.495054 0.961971 0.000000 21 O 4.801475 5.455884 5.412237 3.049908 2.203727 22 O 5.380529 5.591348 5.720763 3.539669 2.719542 21 22 21 O 0.000000 22 O 1.422958 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830768 1.421476 -0.526877 2 1 0 2.183709 1.322852 -1.553471 3 1 0 1.033331 2.165294 -0.504911 4 1 0 2.646890 1.792221 0.090228 5 6 0 1.343436 0.078112 0.019249 6 6 0 0.267357 -0.495704 -0.858416 7 1 0 0.367226 -0.364295 -1.929055 8 1 0 -1.088239 1.376939 -0.614568 9 6 0 -0.728566 -1.464889 -0.326086 10 1 0 -0.355435 -1.868905 0.615024 11 1 0 -0.859368 -2.299031 -1.018955 12 6 0 -2.125248 -0.866963 -0.069645 13 1 0 -2.675400 -0.707542 -0.995666 14 1 0 -2.702393 -1.533543 0.570744 15 6 0 2.515030 -0.902870 0.108719 16 1 0 2.172615 -1.865030 0.485253 17 1 0 2.974217 -1.047905 -0.867844 18 1 0 3.262304 -0.509238 0.796777 19 8 0 0.884561 0.240106 1.356480 20 1 0 -0.003364 0.609960 1.342861 21 8 0 -2.076192 0.366392 0.635420 22 8 0 -2.004963 1.432659 -0.304160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5253017 1.0917810 0.9443363 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1141777762 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0988587077 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012370 0.002511 -0.003988 Ang= 1.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.017982650 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239260 -0.000311287 -0.000147275 2 1 0.000059232 0.000220946 -0.000479343 3 1 -0.000641014 0.000516972 -0.000216934 4 1 0.000456000 0.000337756 0.000337286 5 6 0.000010881 0.000140212 -0.000540207 6 6 -0.000730411 0.000603758 0.000281394 7 1 -0.000260364 0.000544435 -0.000340926 8 1 -0.000049485 -0.000276390 -0.000872307 9 6 -0.000170242 0.001125615 0.000227062 10 1 -0.000179696 -0.000223324 0.000930503 11 1 -0.000325780 -0.000702195 -0.000428348 12 6 0.000634239 0.000797255 0.000268587 13 1 -0.000135711 0.000070921 -0.000787940 14 1 -0.000403602 -0.000477209 0.000392877 15 6 -0.000005481 -0.000092753 0.000287020 16 1 0.000036410 -0.000541585 0.000206553 17 1 0.000172239 0.000001994 -0.000430564 18 1 0.000634795 0.000039874 0.000430962 19 8 0.000277145 -0.000247759 -0.000034003 20 1 -0.000839936 -0.000755417 0.001091332 21 8 0.000965302 -0.000354313 0.000074785 22 8 0.000256218 -0.000417503 -0.000250514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125615 RMS 0.000473722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706263 RMS 0.000914422 Search for a local minimum. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.31D-04 DEPred=-8.30D-04 R= 3.99D-01 Trust test= 3.99D-01 RLast= 2.05D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00290 0.00621 0.00728 Eigenvalues --- 0.00901 0.01077 0.01369 0.03505 0.03992 Eigenvalues --- 0.04982 0.05046 0.05419 0.05471 0.05507 Eigenvalues --- 0.05602 0.05663 0.05686 0.06827 0.07295 Eigenvalues --- 0.09604 0.11719 0.13387 0.14262 0.14565 Eigenvalues --- 0.15614 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16024 0.16255 0.16822 0.17089 Eigenvalues --- 0.22029 0.22172 0.26389 0.27613 0.28357 Eigenvalues --- 0.28607 0.30881 0.32575 0.33678 0.33947 Eigenvalues --- 0.34019 0.34066 0.34094 0.34133 0.34187 Eigenvalues --- 0.34266 0.34280 0.34549 0.34937 0.36128 Eigenvalues --- 0.39292 0.40104 0.47625 0.51489 0.52127 RFO step: Lambda=-4.25189098D-04 EMin= 2.29977726D-03 Quartic linear search produced a step of -0.37356. Iteration 1 RMS(Cart)= 0.06244439 RMS(Int)= 0.00120356 Iteration 2 RMS(Cart)= 0.00185933 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05988 0.00046 -0.00085 0.00214 0.00129 2.06116 R2 2.06115 0.00081 -0.00053 0.00201 0.00148 2.06262 R3 2.05653 0.00065 -0.00088 0.00244 0.00156 2.05809 R4 2.89095 0.00088 -0.00334 0.00698 0.00365 2.89460 R5 2.83931 0.00032 -0.00432 0.00666 0.00234 2.84165 R6 2.89255 0.00104 -0.00322 0.00761 0.00440 2.89695 R7 2.68912 0.00110 -0.00135 0.00321 0.00186 2.69098 R8 2.04712 0.00040 -0.00104 0.00248 0.00144 2.04856 R9 2.81217 -0.00023 -0.00326 0.00510 0.00183 2.81401 R10 1.83200 0.00025 -0.00245 0.00494 0.00249 1.83449 R11 2.05984 0.00081 -0.00064 0.00214 0.00149 2.06133 R12 2.06402 0.00084 -0.00105 0.00306 0.00201 2.06603 R13 2.91165 -0.00162 -0.00476 0.00401 -0.00075 2.91090 R14 2.05763 0.00074 -0.00119 0.00313 0.00195 2.05958 R15 2.05930 0.00074 -0.00089 0.00258 0.00169 2.06099 R16 2.68626 -0.00141 -0.00129 0.00072 -0.00058 2.68569 R17 2.05692 0.00054 -0.00081 0.00218 0.00136 2.05828 R18 2.05760 0.00046 -0.00079 0.00200 0.00120 2.05880 R19 2.05866 0.00072 -0.00088 0.00250 0.00162 2.06028 R20 1.81786 0.00051 -0.00157 0.00331 0.00173 1.81960 R21 2.68900 0.00019 -0.00167 0.00270 0.00103 2.69003 A1 1.89378 -0.00025 0.00005 -0.00106 -0.00101 1.89277 A2 1.89869 -0.00012 0.00084 -0.00140 -0.00056 1.89813 A3 1.93896 0.00026 -0.00057 0.00165 0.00108 1.94004 A4 1.88025 -0.00003 0.00062 -0.00031 0.00031 1.88056 A5 1.93772 -0.00003 -0.00035 -0.00097 -0.00132 1.93640 A6 1.91305 0.00016 -0.00052 0.00199 0.00146 1.91451 A7 1.93368 -0.00055 -0.00069 -0.00034 -0.00103 1.93266 A8 1.91751 0.00009 0.00092 0.00067 0.00159 1.91911 A9 1.91582 0.00079 0.00064 0.00015 0.00078 1.91661 A10 1.91513 0.00059 0.00203 -0.00090 0.00113 1.91626 A11 1.94062 -0.00014 -0.00192 -0.00076 -0.00268 1.93793 A12 1.83884 -0.00078 -0.00095 0.00126 0.00031 1.83916 A13 2.05439 0.00030 0.00239 0.00043 0.00274 2.05713 A14 2.11657 -0.00114 -0.00135 0.00207 0.00065 2.11721 A15 2.08776 0.00092 0.00253 0.00149 0.00395 2.09170 A16 1.89774 0.00076 0.00118 -0.00022 0.00095 1.89869 A17 1.92901 0.00189 0.00190 0.00305 0.00495 1.93396 A18 1.99704 -0.00371 -0.00758 -0.00037 -0.00795 1.98909 A19 1.88139 -0.00038 0.00183 -0.00066 0.00119 1.88258 A20 1.88645 0.00105 0.00100 -0.00339 -0.00238 1.88407 A21 1.86857 0.00051 0.00208 0.00143 0.00353 1.87210 A22 1.95334 0.00039 -0.00119 -0.00005 -0.00120 1.95213 A23 1.91826 0.00082 0.00442 -0.00106 0.00336 1.92162 A24 1.96923 -0.00317 -0.00653 -0.00151 -0.00802 1.96121 A25 1.89836 -0.00020 0.00237 -0.00162 0.00075 1.89911 A26 1.88833 0.00066 -0.00096 0.00221 0.00128 1.88961 A27 1.83126 0.00164 0.00223 0.00216 0.00437 1.83562 A28 1.92404 0.00025 -0.00065 0.00202 0.00137 1.92541 A29 1.93450 -0.00017 -0.00089 0.00106 0.00017 1.93466 A30 1.90750 0.00034 -0.00036 0.00159 0.00123 1.90874 A31 1.90200 -0.00006 0.00053 -0.00119 -0.00066 1.90134 A32 1.89304 -0.00026 0.00075 -0.00195 -0.00119 1.89185 A33 1.90214 -0.00011 0.00067 -0.00165 -0.00098 1.90117 A34 1.90510 0.00206 -0.00469 0.01127 0.00658 1.91168 A35 1.90114 -0.00369 -0.00840 0.01059 0.00219 1.90333 A36 1.78819 0.00054 -0.00689 0.01253 0.00564 1.79384 D1 -0.98730 -0.00009 -0.00378 -0.00781 -0.01159 -0.99889 D2 1.13166 0.00035 -0.00107 -0.00871 -0.00978 1.12188 D3 -3.13724 -0.00009 -0.00132 -0.00672 -0.00804 3.13791 D4 1.12183 -0.00026 -0.00434 -0.00869 -0.01303 1.10880 D5 -3.04240 0.00018 -0.00163 -0.00959 -0.01122 -3.05362 D6 -1.02811 -0.00025 -0.00188 -0.00760 -0.00948 -1.03759 D7 -3.08617 -0.00021 -0.00413 -0.00841 -0.01254 -3.09871 D8 -0.96721 0.00023 -0.00141 -0.00932 -0.01073 -0.97794 D9 1.04708 -0.00020 -0.00167 -0.00732 -0.00899 1.03809 D10 0.66020 0.00032 0.00149 0.01193 0.01342 0.67362 D11 -2.71824 0.00081 0.02096 0.03110 0.05206 -2.66618 D12 -1.46017 0.00018 -0.00057 0.01190 0.01134 -1.44883 D13 1.44458 0.00066 0.01890 0.03107 0.04998 1.49456 D14 2.79575 0.00085 0.00049 0.01135 0.01185 2.80760 D15 -0.58269 0.00134 0.01997 0.03052 0.05049 -0.53220 D16 -3.12948 0.00028 0.00048 0.00033 0.00082 -3.12866 D17 -1.02213 0.00026 0.00014 0.00086 0.00100 -1.02112 D18 1.07462 0.00024 0.00018 0.00051 0.00069 1.07530 D19 -0.99944 0.00004 0.00156 -0.00024 0.00131 -0.99813 D20 1.10791 0.00002 0.00121 0.00029 0.00150 1.10941 D21 -3.07853 0.00000 0.00125 -0.00006 0.00118 -3.07734 D22 1.09115 -0.00027 -0.00020 -0.00089 -0.00109 1.09006 D23 -3.08468 -0.00029 -0.00055 -0.00035 -0.00090 -3.08558 D24 -0.98794 -0.00031 -0.00051 -0.00071 -0.00122 -0.98916 D25 1.39027 0.00044 0.00657 0.00130 0.00787 1.39814 D26 -0.75558 0.00069 0.00831 0.00214 0.01045 -0.74513 D27 -2.82922 0.00052 0.00745 0.00286 0.01032 -2.81891 D28 -0.29431 0.00089 -0.00961 -0.00801 -0.01763 -0.31194 D29 -2.35615 -0.00022 -0.01370 -0.00886 -0.02257 -2.37872 D30 1.81633 0.00032 -0.01248 -0.01277 -0.02526 1.79107 D31 2.60599 0.00129 0.01020 0.01138 0.02159 2.62758 D32 0.54415 0.00019 0.00611 0.01053 0.01665 0.56080 D33 -1.56655 0.00072 0.00733 0.00663 0.01397 -1.55259 D34 1.31250 0.00026 0.00837 0.05110 0.05945 1.37195 D35 -2.85938 0.00082 0.01364 0.04828 0.06191 -2.79747 D36 -0.82224 0.00145 0.01522 0.04935 0.06458 -0.75766 D37 -2.85382 -0.00044 0.00566 0.04810 0.05376 -2.80005 D38 -0.74252 0.00012 0.01094 0.04528 0.05622 -0.68630 D39 1.29462 0.00075 0.01252 0.04636 0.05889 1.35351 D40 -0.83128 -0.00010 0.00939 0.04638 0.05576 -0.77551 D41 1.28002 0.00046 0.01467 0.04356 0.05822 1.33824 D42 -2.96602 0.00109 0.01624 0.04464 0.06089 -2.90513 D43 1.58189 -0.00034 -0.01485 -0.00717 -0.02204 1.55985 D44 -0.58893 0.00085 -0.00829 -0.00769 -0.01596 -0.60489 D45 -2.61319 -0.00003 -0.01167 -0.00791 -0.01959 -2.63278 D46 -1.30120 0.00149 0.03979 0.00256 0.04235 -1.25885 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.287965 0.001800 NO RMS Displacement 0.062445 0.001200 NO Predicted change in Energy=-2.826069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.758702 1.476220 -0.455725 2 1 0 2.099594 1.450398 -1.491484 3 1 0 0.928602 2.181182 -0.382785 4 1 0 2.567841 1.850225 0.170007 5 6 0 1.337842 0.083266 0.022644 6 6 0 0.261339 -0.480959 -0.862803 7 1 0 0.332895 -0.295475 -1.928467 8 1 0 -1.072599 1.326106 -0.697693 9 6 0 -0.724767 -1.470607 -0.347402 10 1 0 -0.336377 -1.906265 0.574131 11 1 0 -0.872622 -2.281646 -1.065492 12 6 0 -2.110852 -0.871982 -0.042126 13 1 0 -2.699856 -0.730065 -0.948094 14 1 0 -2.660519 -1.525959 0.635853 15 6 0 2.549519 -0.855819 0.029549 16 1 0 2.254142 -1.851926 0.356461 17 1 0 2.991193 -0.926191 -0.963889 18 1 0 3.298769 -0.474055 0.723475 19 8 0 0.903315 0.148936 1.377144 20 1 0 -0.002168 0.474855 1.409289 21 8 0 -2.024409 0.375633 0.633006 22 8 0 -1.965973 1.422149 -0.330194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090721 0.000000 3 H 1.091493 1.770447 0.000000 4 H 1.089095 1.771911 1.761311 0.000000 5 C 1.531757 2.177591 2.175569 2.157953 0.000000 6 C 2.497670 2.739446 2.786154 3.438178 1.503737 7 H 2.709390 2.521954 2.979568 3.742005 2.227150 8 H 2.845583 3.272363 2.198892 3.778943 2.806022 9 C 3.855274 4.221162 4.008796 4.704988 2.608795 10 H 4.109886 4.633347 4.384413 4.765398 2.658078 11 H 4.627876 4.789957 4.860795 5.516847 3.415113 12 C 4.545169 5.022145 4.321590 5.417157 3.579132 13 H 4.998886 5.299473 4.686218 5.971322 4.231648 14 H 5.452901 6.003577 5.259497 6.241105 4.353449 15 C 2.509838 2.799038 3.467098 2.709749 1.533000 16 H 3.461454 3.787365 4.309234 3.720094 2.167027 17 H 2.747516 2.592582 3.774617 3.028768 2.173895 18 H 2.750617 3.169793 3.727169 2.498572 2.155692 19 O 2.419251 3.369557 2.688496 2.668747 1.424007 20 H 2.753484 3.712624 2.643750 3.167398 1.967677 21 O 4.087609 4.761930 3.607230 4.845364 3.429686 22 O 3.727182 4.228265 2.992902 4.581367 3.582220 6 7 8 9 10 6 C 0.000000 7 H 1.084050 0.000000 8 H 2.252140 2.473810 0.000000 9 C 1.489109 2.235923 2.839946 0.000000 10 H 2.110341 3.050503 3.550743 1.090811 0.000000 11 H 2.137621 2.478482 3.631961 1.093297 1.765456 12 C 2.540414 3.140468 2.517802 1.540382 2.144359 13 H 2.972878 3.216765 2.634104 2.193219 3.047400 14 H 3.446048 4.129207 3.526203 2.171863 2.355860 15 C 2.484467 3.010188 4.290619 3.352761 3.119039 16 H 2.708766 3.366693 4.719992 3.084595 2.600215 17 H 2.767770 2.897371 4.653827 3.805891 3.794571 18 H 3.426705 3.982599 4.936513 4.281208 3.909964 19 O 2.413765 3.383776 3.097565 2.871869 2.530912 20 H 2.478996 3.441844 2.511936 2.718996 2.545372 21 O 2.862837 3.545195 1.892115 2.461477 2.839009 22 O 2.977652 3.284738 0.970772 3.147845 3.814673 11 12 13 14 15 11 H 0.000000 12 C 2.137205 0.000000 13 H 2.399994 1.089882 0.000000 14 H 2.581126 1.090631 1.773099 0.000000 15 C 3.865636 4.660950 5.341118 5.287834 0.000000 16 H 3.461684 4.491362 5.244285 4.933377 1.089196 17 H 4.095930 5.184925 5.694449 5.904299 1.089471 18 H 4.885519 5.478001 6.232431 6.052049 1.090254 19 O 3.876616 3.484509 4.377467 4.006956 2.352772 20 H 3.805329 2.892599 3.779763 3.415888 3.191471 21 O 3.357475 1.421203 2.044180 2.005168 4.775086 22 O 3.931180 2.316681 2.356355 3.179148 5.070328 16 17 18 19 20 16 H 0.000000 17 H 1.773007 0.000000 18 H 1.767618 1.773761 0.000000 19 O 2.621064 3.315957 2.560001 0.000000 20 H 3.407828 4.068798 3.502422 0.962889 0.000000 21 O 4.831613 5.422276 5.391324 3.029306 2.168391 22 O 5.385205 5.521754 5.694148 3.573358 2.789212 21 22 21 O 0.000000 22 O 1.423505 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759709 1.463089 -0.456596 2 1 0 2.098308 1.435946 -1.493073 3 1 0 0.934411 2.173426 -0.381340 4 1 0 2.572566 1.831215 0.167803 5 6 0 1.330681 0.072508 0.021418 6 6 0 0.248686 -0.483847 -0.862314 7 1 0 0.319283 -0.297892 -1.927960 8 1 0 -1.073005 1.331797 -0.692895 9 6 0 -0.742849 -1.467450 -0.345759 10 1 0 -0.355449 -1.906467 0.574597 11 1 0 -0.897497 -2.276863 -1.064251 12 6 0 -2.124343 -0.860001 -0.037122 13 1 0 -2.714250 -0.713414 -0.941756 14 1 0 -2.676910 -1.510953 0.641411 15 6 0 2.536171 -0.874525 0.025021 16 1 0 2.234921 -1.868959 0.351668 17 1 0 2.975343 -0.946917 -0.969380 18 1 0 3.289330 -0.498308 0.717745 19 8 0 0.899362 0.139831 1.376862 20 1 0 -0.003891 0.471665 1.411147 21 8 0 -2.028322 0.386420 0.638921 22 8 0 -1.964977 1.433383 -0.323484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5174980 1.1093609 0.9577658 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.3656506292 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.3502838323 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014384 -0.003928 -0.001367 Ang= -1.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018203053 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047577 -0.000342096 -0.000088076 2 1 0.000002279 -0.000034939 -0.000116174 3 1 0.000000080 0.000212050 0.000151049 4 1 0.000041765 -0.000022368 0.000075495 5 6 -0.000572235 -0.000126689 0.000425610 6 6 -0.000312104 0.000098260 -0.000044903 7 1 0.000131762 -0.000136725 -0.000056659 8 1 0.000009493 -0.000925442 0.000751937 9 6 0.000493258 -0.000165637 -0.000216642 10 1 0.000283956 -0.000059286 0.000035214 11 1 0.000135690 -0.000007328 0.000043878 12 6 0.000101829 0.001351482 -0.000854268 13 1 -0.000044355 0.000153335 -0.000121576 14 1 -0.000183432 0.000357705 0.000170163 15 6 -0.000275678 0.000330201 0.000313056 16 1 -0.000132412 -0.000039856 0.000042090 17 1 -0.000082743 0.000086715 -0.000127222 18 1 0.000123165 0.000064031 0.000089880 19 8 0.000861836 -0.000511912 -0.000043485 20 1 -0.000151443 0.000414984 -0.000847661 21 8 0.000368979 0.000189019 0.000617805 22 8 -0.000847268 -0.000885503 -0.000199509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351482 RMS 0.000387511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987018 RMS 0.000495293 Search for a local minimum. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.20D-04 DEPred=-2.83D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4709D-01 Trust test= 7.80D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 0 Eigenvalues --- 0.00230 0.00232 0.00296 0.00665 0.00698 Eigenvalues --- 0.00892 0.01074 0.01397 0.03526 0.04020 Eigenvalues --- 0.04972 0.05194 0.05424 0.05499 0.05557 Eigenvalues --- 0.05594 0.05657 0.05679 0.06795 0.07304 Eigenvalues --- 0.09571 0.11790 0.13325 0.14297 0.15715 Eigenvalues --- 0.15906 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16097 0.16400 0.16995 0.19197 Eigenvalues --- 0.22024 0.22210 0.26167 0.27324 0.28053 Eigenvalues --- 0.28342 0.30628 0.32527 0.33346 0.33774 Eigenvalues --- 0.33974 0.34024 0.34069 0.34095 0.34183 Eigenvalues --- 0.34213 0.34269 0.34317 0.34832 0.38708 Eigenvalues --- 0.39626 0.41611 0.46453 0.51735 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.83483230D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75025 0.24975 Iteration 1 RMS(Cart)= 0.01787078 RMS(Int)= 0.00010949 Iteration 2 RMS(Cart)= 0.00015418 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06116 0.00011 -0.00032 0.00098 0.00066 2.06182 R2 2.06262 0.00015 -0.00037 0.00121 0.00084 2.06347 R3 2.05809 0.00007 -0.00039 0.00102 0.00063 2.05872 R4 2.89460 -0.00015 -0.00091 0.00154 0.00063 2.89523 R5 2.84165 -0.00016 -0.00058 0.00096 0.00038 2.84203 R6 2.89695 -0.00056 -0.00110 0.00090 -0.00020 2.89675 R7 2.69098 -0.00107 -0.00046 -0.00004 -0.00051 2.69047 R8 2.04856 0.00004 -0.00036 0.00084 0.00048 2.04904 R9 2.81401 -0.00013 -0.00046 0.00062 0.00016 2.81417 R10 1.83449 -0.00019 -0.00062 0.00094 0.00032 1.83481 R11 2.06133 0.00015 -0.00037 0.00121 0.00084 2.06217 R12 2.06603 -0.00004 -0.00050 0.00108 0.00058 2.06661 R13 2.91090 0.00070 0.00019 0.00124 0.00143 2.91233 R14 2.05958 0.00014 -0.00049 0.00122 0.00074 2.06031 R15 2.06099 -0.00002 -0.00042 0.00096 0.00054 2.06153 R16 2.68569 -0.00090 0.00014 -0.00126 -0.00112 2.68456 R17 2.05828 0.00008 -0.00034 0.00095 0.00061 2.05889 R18 2.05880 0.00008 -0.00030 0.00089 0.00059 2.05939 R19 2.06028 0.00016 -0.00040 0.00125 0.00085 2.06113 R20 1.81960 0.00025 -0.00043 0.00140 0.00096 1.82056 R21 2.69003 -0.00174 -0.00026 -0.00107 -0.00133 2.68870 A1 1.89277 0.00001 0.00025 -0.00031 -0.00006 1.89271 A2 1.89813 0.00006 0.00014 -0.00010 0.00004 1.89818 A3 1.94004 -0.00004 -0.00027 0.00057 0.00030 1.94033 A4 1.88056 -0.00008 -0.00008 -0.00063 -0.00071 1.87985 A5 1.93640 0.00017 0.00033 0.00051 0.00083 1.93724 A6 1.91451 -0.00012 -0.00036 -0.00008 -0.00045 1.91407 A7 1.93266 0.00017 0.00026 0.00059 0.00085 1.93350 A8 1.91911 -0.00016 -0.00040 -0.00022 -0.00062 1.91849 A9 1.91661 -0.00003 -0.00020 0.00072 0.00052 1.91713 A10 1.91626 0.00003 -0.00028 0.00104 0.00076 1.91702 A11 1.93793 -0.00007 0.00067 -0.00087 -0.00020 1.93774 A12 1.83916 0.00005 -0.00008 -0.00135 -0.00143 1.83773 A13 2.05713 0.00010 -0.00069 0.00015 -0.00051 2.05663 A14 2.11721 -0.00013 -0.00016 -0.00122 -0.00135 2.11587 A15 2.09170 -0.00001 -0.00099 0.00046 -0.00050 2.09120 A16 1.89869 -0.00011 -0.00024 -0.00002 -0.00025 1.89844 A17 1.93396 -0.00041 -0.00124 0.00104 -0.00020 1.93377 A18 1.98909 0.00052 0.00199 -0.00202 -0.00004 1.98905 A19 1.88258 0.00001 -0.00030 -0.00013 -0.00042 1.88216 A20 1.88407 -0.00012 0.00060 -0.00014 0.00046 1.88453 A21 1.87210 0.00009 -0.00088 0.00133 0.00044 1.87255 A22 1.95213 -0.00012 0.00030 0.00022 0.00052 1.95265 A23 1.92162 0.00027 -0.00084 0.00247 0.00163 1.92325 A24 1.96121 0.00049 0.00200 -0.00223 -0.00023 1.96098 A25 1.89911 0.00001 -0.00019 0.00061 0.00042 1.89953 A26 1.88961 0.00000 -0.00032 0.00034 0.00003 1.88964 A27 1.83562 -0.00069 -0.00109 -0.00145 -0.00255 1.83308 A28 1.92541 -0.00013 -0.00034 0.00015 -0.00020 1.92522 A29 1.93466 -0.00021 -0.00004 -0.00093 -0.00097 1.93369 A30 1.90874 0.00008 -0.00031 0.00101 0.00071 1.90944 A31 1.90134 0.00015 0.00017 0.00007 0.00023 1.90157 A32 1.89185 0.00006 0.00030 -0.00019 0.00011 1.89196 A33 1.90117 0.00007 0.00024 -0.00010 0.00014 1.90131 A34 1.91168 -0.00159 -0.00164 -0.00229 -0.00394 1.90774 A35 1.90333 -0.00299 -0.00055 -0.00870 -0.00925 1.89408 A36 1.79384 -0.00216 -0.00141 -0.00624 -0.00765 1.78618 D1 -0.99889 -0.00001 0.00290 0.00764 0.01053 -0.98836 D2 1.12188 0.00003 0.00244 0.00918 0.01163 1.13351 D3 3.13791 -0.00001 0.00201 0.00784 0.00985 -3.13543 D4 1.10880 0.00008 0.00325 0.00797 0.01122 1.12002 D5 -3.05362 0.00013 0.00280 0.00951 0.01232 -3.04130 D6 -1.03759 0.00009 0.00237 0.00817 0.01054 -1.02705 D7 -3.09871 0.00002 0.00313 0.00745 0.01058 -3.08813 D8 -0.97794 0.00006 0.00268 0.00899 0.01167 -0.96627 D9 1.03809 0.00002 0.00225 0.00766 0.00990 1.04799 D10 0.67362 -0.00019 -0.00335 -0.00193 -0.00528 0.66834 D11 -2.66618 -0.00038 -0.01300 -0.00536 -0.01836 -2.68455 D12 -1.44883 -0.00012 -0.00283 -0.00273 -0.00557 -1.45439 D13 1.49456 -0.00031 -0.01248 -0.00617 -0.01865 1.47591 D14 2.80760 -0.00017 -0.00296 -0.00120 -0.00416 2.80344 D15 -0.53220 -0.00036 -0.01261 -0.00464 -0.01725 -0.54945 D16 -3.12866 -0.00005 -0.00020 -0.00210 -0.00231 -3.13097 D17 -1.02112 -0.00010 -0.00025 -0.00254 -0.00279 -1.02391 D18 1.07530 -0.00009 -0.00017 -0.00259 -0.00276 1.07254 D19 -0.99813 0.00007 -0.00033 -0.00083 -0.00116 -0.99929 D20 1.10941 0.00003 -0.00037 -0.00126 -0.00164 1.10777 D21 -3.07734 0.00004 -0.00030 -0.00132 -0.00162 -3.07896 D22 1.09006 0.00004 0.00027 -0.00209 -0.00182 1.08825 D23 -3.08558 -0.00001 0.00023 -0.00252 -0.00229 -3.08788 D24 -0.98916 0.00000 0.00030 -0.00258 -0.00227 -0.99143 D25 1.39814 -0.00006 -0.00197 -0.00016 -0.00212 1.39602 D26 -0.74513 -0.00020 -0.00261 -0.00081 -0.00342 -0.74855 D27 -2.81891 -0.00023 -0.00258 -0.00080 -0.00338 -2.82228 D28 -0.31194 -0.00023 0.00440 0.00062 0.00502 -0.30691 D29 -2.37872 0.00007 0.00564 0.00017 0.00581 -2.37291 D30 1.79107 -0.00012 0.00631 -0.00091 0.00540 1.79648 D31 2.62758 -0.00041 -0.00539 -0.00292 -0.00832 2.61927 D32 0.56080 -0.00011 -0.00416 -0.00337 -0.00753 0.55327 D33 -1.55259 -0.00030 -0.00349 -0.00445 -0.00794 -1.56053 D34 1.37195 -0.00019 -0.01485 -0.00513 -0.01998 1.35198 D35 -2.79747 -0.00008 -0.01546 -0.00251 -0.01797 -2.81544 D36 -0.75766 -0.00046 -0.01613 -0.00410 -0.02023 -0.77789 D37 -2.80005 -0.00009 -0.01343 -0.00656 -0.01999 -2.82005 D38 -0.68630 0.00003 -0.01404 -0.00394 -0.01798 -0.70428 D39 1.35351 -0.00035 -0.01471 -0.00553 -0.02024 1.33327 D40 -0.77551 -0.00008 -0.01393 -0.00610 -0.02003 -0.79554 D41 1.33824 0.00003 -0.01454 -0.00348 -0.01802 1.32023 D42 -2.90513 -0.00035 -0.01521 -0.00507 -0.02028 -2.92541 D43 1.55985 -0.00001 0.00550 0.00156 0.00706 1.56691 D44 -0.60489 -0.00019 0.00399 0.00255 0.00653 -0.59836 D45 -2.63278 0.00014 0.00489 0.00242 0.00731 -2.62547 D46 -1.25885 0.00009 -0.01058 0.03900 0.02842 -1.23042 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.067011 0.001800 NO RMS Displacement 0.017885 0.001200 NO Predicted change in Energy=-6.292902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771133 1.477198 -0.465207 2 1 0 2.106234 1.444934 -1.503041 3 1 0 0.949895 2.192851 -0.389429 4 1 0 2.588122 1.843417 0.155492 5 6 0 1.337023 0.090146 0.019499 6 6 0 0.259475 -0.471649 -0.866562 7 1 0 0.334246 -0.288893 -1.932734 8 1 0 -1.091509 1.303366 -0.677424 9 6 0 -0.720965 -1.468011 -0.353041 10 1 0 -0.329155 -1.904053 0.567388 11 1 0 -0.864308 -2.278462 -1.073175 12 6 0 -2.110832 -0.877425 -0.045499 13 1 0 -2.694155 -0.717632 -0.952632 14 1 0 -2.665084 -1.543956 0.616798 15 6 0 2.541846 -0.857389 0.037993 16 1 0 2.237925 -1.849024 0.371673 17 1 0 2.985596 -0.938344 -0.954053 18 1 0 3.292327 -0.475785 0.731384 19 8 0 0.898272 0.166200 1.371809 20 1 0 -0.004473 0.501813 1.395367 21 8 0 -2.030928 0.355579 0.655536 22 8 0 -1.977074 1.413145 -0.294734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091070 0.000000 3 H 1.091940 1.771054 0.000000 4 H 1.089429 1.772494 1.761486 0.000000 5 C 1.532092 2.178363 2.176800 2.158171 0.000000 6 C 2.498840 2.736588 2.793545 3.439000 1.503937 7 H 2.708756 2.516095 2.986615 3.739972 2.227206 8 H 2.875755 3.305638 2.245318 3.811179 2.802743 9 C 3.859713 4.219100 4.024302 4.708950 2.608055 10 H 4.112216 4.629634 4.397282 4.766937 2.655778 11 H 4.628191 4.782529 4.873549 5.515322 3.413224 12 C 4.559611 5.030052 4.348900 5.433557 3.581636 13 H 4.999366 5.293711 4.697575 5.974058 4.224682 14 H 5.475228 6.016033 5.295686 6.267636 4.363933 15 C 2.509483 2.804503 3.467126 2.703756 1.532894 16 H 3.461505 3.792367 4.309878 3.715304 2.167033 17 H 2.747497 2.598977 3.777203 3.021137 2.173336 18 H 2.749547 3.176261 3.723551 2.491235 2.156449 19 O 2.419758 3.370325 2.685504 2.673588 1.423737 20 H 2.750615 3.707469 2.637408 3.171551 1.965221 21 O 4.119436 4.791895 3.654151 4.878455 3.437745 22 O 3.752627 4.258452 3.030520 4.607477 3.582220 6 7 8 9 10 6 C 0.000000 7 H 1.084303 0.000000 8 H 2.238662 2.478682 0.000000 9 C 1.489195 2.235893 2.814793 0.000000 10 H 2.110563 3.049500 3.523957 1.091254 0.000000 11 H 2.137791 2.476642 3.610780 1.093605 1.765790 12 C 2.541093 3.144269 2.488815 1.541137 2.145686 13 H 2.965105 3.211795 2.593964 2.194552 3.051439 14 H 3.450107 4.131740 3.501198 2.173926 2.364038 15 C 2.485203 3.013379 4.287418 3.342409 3.101356 16 H 2.710102 3.371690 4.703541 3.070083 2.575118 17 H 2.767164 2.899873 4.660962 3.792144 3.772923 18 H 3.428067 3.985310 4.936409 4.273991 3.896405 19 O 2.413548 3.383081 3.074366 2.875357 2.537640 20 H 2.476614 3.437470 2.473984 2.729560 2.564987 21 O 2.871764 3.564903 1.886158 2.461445 2.830148 22 O 2.980199 3.304871 0.970942 3.143608 3.802985 11 12 13 14 15 11 H 0.000000 12 C 2.138421 0.000000 13 H 2.408124 1.090271 0.000000 14 H 2.576490 1.090915 1.773913 0.000000 15 C 3.854351 4.653470 5.330720 5.283796 0.000000 16 H 3.449036 4.475458 5.230607 4.918602 1.089518 17 H 4.078218 5.177138 5.684038 5.896144 1.089781 18 H 4.876852 5.473480 6.223534 6.053500 1.090704 19 O 3.880851 3.486060 4.369178 4.023950 2.351199 20 H 3.816142 2.900886 3.772868 3.445314 3.189614 21 O 3.359705 1.420610 2.043981 2.002969 4.771049 22 O 3.933469 2.307969 2.342488 3.169968 5.068201 16 17 18 19 20 16 H 0.000000 17 H 1.773667 0.000000 18 H 1.768315 1.774470 0.000000 19 O 2.618410 3.314600 2.560037 0.000000 20 H 3.406279 4.066244 3.502208 0.963400 0.000000 21 O 4.812895 5.424991 5.388317 3.021443 2.162233 22 O 5.371411 5.531030 5.691007 3.549626 2.752838 21 22 21 O 0.000000 22 O 1.422800 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783864 1.449751 -0.477114 2 1 0 2.121786 1.402849 -1.513475 3 1 0 0.970869 2.175730 -0.411351 4 1 0 2.603172 1.812749 0.142420 5 6 0 1.331967 0.072962 0.020426 6 6 0 0.250645 -0.485271 -0.863285 7 1 0 0.330873 -0.314418 -1.931033 8 1 0 -1.079950 1.307324 -0.696774 9 6 0 -0.743036 -1.464713 -0.342713 10 1 0 -0.359243 -1.895797 0.583411 11 1 0 -0.893662 -2.280816 -1.054933 12 6 0 -2.126810 -0.854724 -0.045749 13 1 0 -2.705392 -0.697471 -0.956356 14 1 0 -2.690918 -1.507837 0.621574 15 6 0 2.525500 -0.888397 0.052552 16 1 0 2.208902 -1.872902 0.395429 17 1 0 2.971347 -0.984786 -0.937171 18 1 0 3.278259 -0.508486 0.744402 19 8 0 0.889941 0.168110 1.370458 20 1 0 -0.008863 0.514513 1.387649 21 8 0 -2.034589 0.384428 0.642823 22 8 0 -1.965348 1.431426 -0.318093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5227586 1.1071683 0.9569980 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.3752486493 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.3598835052 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004293 0.001229 0.001530 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018255100 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079902 -0.000115408 -0.000045603 2 1 -0.000010822 -0.000049355 0.000120267 3 1 0.000020185 -0.000189373 0.000013348 4 1 -0.000102843 -0.000096816 -0.000061362 5 6 -0.000030083 0.000095932 0.000426732 6 6 -0.000156701 0.000275639 -0.000039168 7 1 0.000047432 -0.000100615 0.000099162 8 1 0.000283548 0.000073556 0.000067150 9 6 0.000154485 -0.000186405 0.000018645 10 1 -0.000016541 0.000115357 -0.000089992 11 1 0.000025925 0.000196584 0.000114502 12 6 -0.000184824 -0.000057931 0.000432436 13 1 0.000101645 0.000004402 0.000164548 14 1 0.000105180 -0.000104553 -0.000202847 15 6 -0.000118661 0.000087130 -0.000046996 16 1 -0.000017392 0.000128770 -0.000038373 17 1 -0.000044245 0.000033114 0.000076324 18 1 -0.000171831 -0.000009581 -0.000099485 19 8 0.000033717 -0.000025649 -0.000303553 20 1 0.000252961 -0.000129046 -0.000131495 21 8 -0.000098351 -0.000130249 -0.000415291 22 8 0.000007118 0.000184497 -0.000058949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432436 RMS 0.000149903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573701 RMS 0.000168589 Search for a local minimum. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.20D-05 DEPred=-6.29D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 4.2426D-01 2.5151D-01 Trust test= 8.27D-01 RLast= 8.38D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 0 -1 0 0 Eigenvalues --- 0.00230 0.00231 0.00286 0.00690 0.00810 Eigenvalues --- 0.00834 0.01093 0.01530 0.03699 0.04028 Eigenvalues --- 0.04962 0.05205 0.05416 0.05505 0.05590 Eigenvalues --- 0.05617 0.05670 0.05698 0.06795 0.07263 Eigenvalues --- 0.09571 0.11839 0.13265 0.14218 0.15677 Eigenvalues --- 0.15854 0.15987 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16146 0.16327 0.16996 0.19096 Eigenvalues --- 0.22045 0.22220 0.26516 0.26816 0.28317 Eigenvalues --- 0.29312 0.30866 0.32507 0.33703 0.33965 Eigenvalues --- 0.34022 0.34053 0.34092 0.34169 0.34201 Eigenvalues --- 0.34268 0.34309 0.34646 0.34857 0.38291 Eigenvalues --- 0.39274 0.40714 0.47702 0.51773 0.52484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.69507954D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71407 0.20426 0.08167 Iteration 1 RMS(Cart)= 0.00985835 RMS(Int)= 0.00011553 Iteration 2 RMS(Cart)= 0.00012034 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 -0.00012 -0.00029 0.00010 -0.00020 2.06163 R2 2.06347 -0.00014 -0.00036 0.00016 -0.00020 2.06327 R3 2.05872 -0.00014 -0.00031 0.00005 -0.00026 2.05846 R4 2.89523 -0.00046 -0.00048 -0.00061 -0.00109 2.89414 R5 2.84203 -0.00035 -0.00030 -0.00022 -0.00052 2.84151 R6 2.89675 -0.00043 -0.00030 -0.00105 -0.00135 2.89540 R7 2.69047 -0.00051 -0.00001 -0.00131 -0.00131 2.68916 R8 2.04904 -0.00011 -0.00025 0.00002 -0.00023 2.04881 R9 2.81417 -0.00030 -0.00020 -0.00046 -0.00066 2.81351 R10 1.83481 0.00022 -0.00030 0.00043 0.00014 1.83495 R11 2.06217 -0.00013 -0.00036 0.00021 -0.00015 2.06202 R12 2.06661 -0.00022 -0.00033 -0.00015 -0.00048 2.06613 R13 2.91233 -0.00021 -0.00035 0.00043 0.00008 2.91241 R14 2.06031 -0.00019 -0.00037 0.00008 -0.00029 2.06003 R15 2.06153 -0.00011 -0.00029 0.00006 -0.00023 2.06130 R16 2.68456 -0.00008 0.00037 -0.00110 -0.00073 2.68383 R17 2.05889 -0.00013 -0.00028 0.00007 -0.00022 2.05867 R18 2.05939 -0.00009 -0.00027 0.00012 -0.00015 2.05924 R19 2.06113 -0.00018 -0.00038 0.00009 -0.00028 2.06085 R20 1.82056 -0.00029 -0.00042 0.00004 -0.00038 1.82018 R21 2.68870 0.00019 0.00030 -0.00090 -0.00061 2.68810 A1 1.89271 0.00010 0.00010 0.00031 0.00041 1.89312 A2 1.89818 0.00004 0.00003 0.00016 0.00019 1.89837 A3 1.94033 -0.00002 -0.00017 0.00010 -0.00007 1.94026 A4 1.87985 0.00010 0.00018 -0.00003 0.00015 1.88000 A5 1.93724 -0.00017 -0.00013 -0.00019 -0.00032 1.93691 A6 1.91407 -0.00003 0.00001 -0.00034 -0.00033 1.91374 A7 1.93350 -0.00012 -0.00016 -0.00021 -0.00037 1.93313 A8 1.91849 0.00006 0.00005 -0.00039 -0.00034 1.91815 A9 1.91713 0.00007 -0.00021 0.00110 0.00089 1.91802 A10 1.91702 0.00001 -0.00031 -0.00016 -0.00047 1.91655 A11 1.93774 0.00005 0.00028 0.00057 0.00084 1.93858 A12 1.83773 -0.00005 0.00038 -0.00094 -0.00056 1.83717 A13 2.05663 0.00003 -0.00008 -0.00052 -0.00061 2.05602 A14 2.11587 -0.00009 0.00033 -0.00121 -0.00088 2.11499 A15 2.09120 0.00006 -0.00018 -0.00025 -0.00043 2.09077 A16 1.89844 0.00015 -0.00001 0.00012 0.00012 1.89855 A17 1.93377 0.00012 -0.00035 -0.00007 -0.00041 1.93335 A18 1.98905 -0.00054 0.00066 -0.00140 -0.00074 1.98831 A19 1.88216 -0.00004 0.00002 0.00041 0.00043 1.88259 A20 1.88453 0.00019 0.00006 0.00124 0.00130 1.88583 A21 1.87255 0.00013 -0.00042 -0.00018 -0.00060 1.87195 A22 1.95265 -0.00009 -0.00005 -0.00104 -0.00109 1.95156 A23 1.92325 0.00008 -0.00074 0.00138 0.00064 1.92389 A24 1.96098 -0.00025 0.00072 -0.00030 0.00042 1.96140 A25 1.89953 -0.00001 -0.00018 0.00009 -0.00009 1.89944 A26 1.88964 0.00007 -0.00011 -0.00102 -0.00113 1.88851 A27 1.83308 0.00023 0.00037 0.00100 0.00137 1.83445 A28 1.92522 -0.00005 -0.00006 -0.00029 -0.00034 1.92487 A29 1.93369 -0.00001 0.00026 -0.00053 -0.00027 1.93342 A30 1.90944 -0.00009 -0.00030 0.00003 -0.00027 1.90918 A31 1.90157 0.00004 -0.00001 0.00035 0.00034 1.90190 A32 1.89196 0.00007 0.00007 0.00025 0.00032 1.89228 A33 1.90131 0.00005 0.00004 0.00021 0.00025 1.90156 A34 1.90774 -0.00022 0.00059 -0.00219 -0.00160 1.90614 A35 1.89408 0.00057 0.00247 -0.00341 -0.00095 1.89313 A36 1.78618 -0.00005 0.00173 -0.00362 -0.00189 1.78429 D1 -0.98836 0.00001 -0.00206 0.00346 0.00140 -0.98696 D2 1.13351 -0.00002 -0.00253 0.00286 0.00034 1.13384 D3 -3.13543 -0.00001 -0.00216 0.00213 -0.00003 -3.13545 D4 1.12002 0.00001 -0.00214 0.00379 0.00165 1.12167 D5 -3.04130 -0.00003 -0.00261 0.00319 0.00059 -3.04071 D6 -1.02705 -0.00002 -0.00224 0.00246 0.00022 -1.02682 D7 -3.08813 0.00001 -0.00200 0.00342 0.00142 -3.08671 D8 -0.96627 -0.00003 -0.00246 0.00282 0.00036 -0.96591 D9 1.04799 -0.00002 -0.00210 0.00209 0.00000 1.04798 D10 0.66834 0.00007 0.00041 0.01092 0.01133 0.67967 D11 -2.68455 0.00006 0.00100 0.00028 0.00128 -2.68327 D12 -1.45439 0.00008 0.00067 0.01165 0.01232 -1.44207 D13 1.47591 0.00006 0.00125 0.00101 0.00227 1.47817 D14 2.80344 0.00010 0.00022 0.01257 0.01279 2.81622 D15 -0.54945 0.00009 0.00081 0.00193 0.00273 -0.54671 D16 -3.13097 0.00006 0.00059 0.00092 0.00151 -3.12946 D17 -1.02391 0.00008 0.00071 0.00082 0.00153 -1.02238 D18 1.07254 0.00007 0.00073 0.00076 0.00150 1.07404 D19 -0.99929 -0.00005 0.00022 0.00029 0.00051 -0.99877 D20 1.10777 -0.00004 0.00035 0.00019 0.00053 1.10831 D21 -3.07896 -0.00004 0.00037 0.00014 0.00050 -3.07846 D22 1.08825 -0.00002 0.00061 0.00034 0.00095 1.08919 D23 -3.08788 0.00000 0.00073 0.00024 0.00097 -3.08691 D24 -0.99143 -0.00001 0.00075 0.00019 0.00094 -0.99049 D25 1.39602 -0.00003 -0.00004 0.00172 0.00168 1.39770 D26 -0.74855 0.00005 0.00013 0.00084 0.00097 -0.74759 D27 -2.82228 0.00005 0.00012 0.00129 0.00141 -2.82087 D28 -0.30691 0.00008 0.00000 0.01281 0.01281 -0.29410 D29 -2.37291 -0.00004 0.00018 0.01227 0.01246 -2.36045 D30 1.79648 0.00008 0.00052 0.01355 0.01407 1.81055 D31 2.61927 0.00006 0.00062 0.00192 0.00254 2.62180 D32 0.55327 -0.00006 0.00079 0.00139 0.00218 0.55545 D33 -1.56053 0.00006 0.00113 0.00267 0.00380 -1.55673 D34 1.35198 -0.00010 0.00086 -0.00611 -0.00526 1.34672 D35 -2.81544 -0.00012 0.00008 -0.00575 -0.00567 -2.82111 D36 -0.77789 0.00006 0.00051 -0.00379 -0.00328 -0.78117 D37 -2.82005 -0.00012 0.00133 -0.00598 -0.00466 -2.82470 D38 -0.70428 -0.00014 0.00055 -0.00562 -0.00507 -0.70935 D39 1.33327 0.00005 0.00098 -0.00366 -0.00268 1.33059 D40 -0.79554 0.00001 0.00117 -0.00497 -0.00380 -0.79934 D41 1.32023 -0.00002 0.00040 -0.00461 -0.00421 1.31601 D42 -2.92541 0.00017 0.00083 -0.00265 -0.00183 -2.92724 D43 1.56691 -0.00041 -0.00022 -0.00957 -0.00979 1.55712 D44 -0.59836 -0.00017 -0.00056 -0.00730 -0.00787 -0.60623 D45 -2.62547 -0.00030 -0.00049 -0.00743 -0.00792 -2.63339 D46 -1.23042 -0.00036 -0.01159 -0.01003 -0.02161 -1.25204 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.033651 0.001800 NO RMS Displacement 0.009832 0.001200 NO Predicted change in Energy=-1.395072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769142 1.477700 -0.462335 2 1 0 2.098612 1.447714 -1.501929 3 1 0 0.948364 2.193012 -0.380137 4 1 0 2.589405 1.842031 0.154907 5 6 0 1.337621 0.090109 0.021317 6 6 0 0.256834 -0.469771 -0.861535 7 1 0 0.333626 -0.293558 -1.928540 8 1 0 -1.075935 1.306937 -0.665291 9 6 0 -0.721660 -1.465867 -0.344809 10 1 0 -0.332353 -1.893262 0.580627 11 1 0 -0.858483 -2.281841 -1.059565 12 6 0 -2.115423 -0.877865 -0.049985 13 1 0 -2.691415 -0.723745 -0.962585 14 1 0 -2.673415 -1.542953 0.610419 15 6 0 2.542244 -0.856651 0.031427 16 1 0 2.239724 -1.849309 0.362957 17 1 0 2.981600 -0.933819 -0.962786 18 1 0 3.295262 -0.477025 0.722917 19 8 0 0.906156 0.161817 1.375477 20 1 0 0.003147 0.495827 1.403180 21 8 0 -2.044657 0.359110 0.644219 22 8 0 -1.974785 1.409431 -0.312541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090965 0.000000 3 H 1.091835 1.771145 0.000000 4 H 1.089291 1.772419 1.761384 0.000000 5 C 1.531515 2.177722 2.175979 2.157322 0.000000 6 C 2.497815 2.734775 2.792914 3.437799 1.503660 7 H 2.710686 2.515790 2.993072 3.740324 2.226466 8 H 2.857414 3.285959 2.228054 3.793911 2.788790 9 C 3.857784 4.216848 4.022141 4.706915 2.606866 10 H 4.106998 4.626958 4.388728 4.761335 2.652433 11 H 4.625500 4.780133 4.873461 5.510825 3.408420 12 C 4.561641 5.027380 4.350411 5.438310 3.586861 13 H 4.999318 5.286821 4.700500 5.976542 4.226530 14 H 5.478272 6.014843 5.296784 6.273984 4.370623 15 C 2.508124 2.803228 3.465586 2.701917 1.532180 16 H 3.459992 3.790524 4.308151 3.713698 2.166069 17 H 2.745165 2.596544 3.774997 3.018012 2.172454 18 H 2.748602 3.175930 3.722064 2.489757 2.155515 19 O 2.419472 3.369710 2.685091 2.673244 1.423043 20 H 2.750084 3.706308 2.637061 3.171621 1.963408 21 O 4.125624 4.791418 3.656594 4.890093 3.449663 22 O 3.747545 4.243662 3.027106 4.608414 3.581076 6 7 8 9 10 6 C 0.000000 7 H 1.084181 0.000000 8 H 2.229681 2.478759 0.000000 9 C 1.488847 2.235205 2.813656 0.000000 10 H 2.110284 3.049344 3.513759 1.091173 0.000000 11 H 2.136995 2.475785 3.616914 1.093349 1.765796 12 C 2.540228 3.141374 2.496497 1.541182 2.146635 13 H 2.960893 3.204529 2.611863 2.193701 3.051958 14 H 3.450323 4.129116 3.507314 2.174339 2.367314 15 C 2.483980 3.006084 4.272909 3.341522 3.104752 16 H 2.708202 3.362221 4.691778 3.068837 2.581645 17 H 2.765853 2.890395 4.644683 3.791980 3.779542 18 H 3.426746 3.979343 4.921078 4.272413 3.896865 19 O 2.413451 3.384034 3.066711 2.873765 2.527655 20 H 2.475009 3.439870 2.469998 2.725629 2.548901 21 O 2.872490 3.563888 1.884573 2.461511 2.830055 22 O 2.968656 3.292474 0.971015 3.136670 3.795143 11 12 13 14 15 11 H 0.000000 12 C 2.137826 0.000000 13 H 2.407636 1.090119 0.000000 14 H 2.574642 1.090794 1.773631 0.000000 15 C 3.845306 4.658427 5.328876 5.292385 0.000000 16 H 3.436501 4.481242 5.228775 4.928897 1.089403 17 H 4.070967 5.178415 5.676904 5.901290 1.089702 18 H 4.867052 5.480289 6.224315 6.064154 1.090555 19 O 3.874899 3.498974 4.381013 4.037931 2.349581 20 H 3.810900 2.913256 3.787462 3.456744 3.187148 21 O 3.359243 1.420223 2.042716 2.003578 4.784690 22 O 3.928061 2.306607 2.342339 3.171200 5.065274 16 17 18 19 20 16 H 0.000000 17 H 1.773724 0.000000 18 H 1.768303 1.774441 0.000000 19 O 2.616912 3.312908 2.557690 0.000000 20 H 3.403528 4.063603 3.499602 0.963200 0.000000 21 O 4.828266 5.432992 5.405558 3.046467 2.188200 22 O 5.370081 5.520815 5.692476 3.564515 2.773191 21 22 21 O 0.000000 22 O 1.422479 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781970 1.452627 -0.468703 2 1 0 2.111725 1.413685 -1.507909 3 1 0 0.969751 2.178088 -0.390529 4 1 0 2.606134 1.810103 0.147349 5 6 0 1.333578 0.072646 0.021331 6 6 0 0.246741 -0.478532 -0.859568 7 1 0 0.326320 -0.308404 -1.927356 8 1 0 -1.064814 1.314907 -0.672824 9 6 0 -0.743925 -1.460354 -0.338731 10 1 0 -0.360349 -1.887898 0.589027 11 1 0 -0.890035 -2.278076 -1.049640 12 6 0 -2.130746 -0.854317 -0.047720 13 1 0 -2.704268 -0.697731 -0.961455 14 1 0 -2.697075 -1.509491 0.615492 15 6 0 2.526788 -0.888387 0.036848 16 1 0 2.212208 -1.875745 0.372947 17 1 0 2.965829 -0.975601 -0.956674 18 1 0 3.283847 -0.514455 0.727027 19 8 0 0.902132 0.156044 1.374827 20 1 0 0.003164 0.500954 1.400288 21 8 0 -2.045641 0.385062 0.640562 22 8 0 -1.962601 1.429840 -0.321201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273744 1.1046899 0.9554783 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.3206072888 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.3052424525 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002019 -0.000503 0.000146 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018258816 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025916 0.000050088 0.000034410 2 1 -0.000026942 -0.000019474 0.000083828 3 1 0.000035564 -0.000029173 -0.000018082 4 1 -0.000033241 0.000011379 -0.000032251 5 6 0.000221822 -0.000109948 -0.000030161 6 6 0.000055358 0.000017456 0.000071257 7 1 -0.000000369 0.000016435 0.000063325 8 1 -0.000033364 0.000084595 -0.000271063 9 6 -0.000151009 -0.000094339 0.000052184 10 1 -0.000082719 0.000066547 -0.000065303 11 1 0.000001434 -0.000000759 0.000015486 12 6 -0.000054991 0.000015865 0.000007417 13 1 0.000027921 -0.000094372 0.000027315 14 1 0.000124346 -0.000045557 -0.000019535 15 6 0.000087095 -0.000084656 -0.000119345 16 1 0.000018020 0.000042658 -0.000019851 17 1 0.000015616 -0.000017075 0.000056406 18 1 -0.000058017 -0.000015692 -0.000049054 19 8 -0.000485285 0.000182814 -0.000073099 20 1 0.000158087 0.000029761 0.000096368 21 8 0.000012849 -0.000328049 0.000089193 22 8 0.000193743 0.000321497 0.000100555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485285 RMS 0.000115024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495427 RMS 0.000121336 Search for a local minimum. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.72D-06 DEPred=-1.40D-05 R= 2.66D-01 Trust test= 2.66D-01 RLast= 4.36D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00230 0.00233 0.00289 0.00658 0.00742 Eigenvalues --- 0.01027 0.01160 0.01875 0.03814 0.04314 Eigenvalues --- 0.04955 0.05279 0.05415 0.05509 0.05595 Eigenvalues --- 0.05619 0.05673 0.05836 0.06842 0.07471 Eigenvalues --- 0.09560 0.11852 0.13438 0.14160 0.15642 Eigenvalues --- 0.15882 0.15995 0.16000 0.16001 0.16005 Eigenvalues --- 0.16046 0.16232 0.16626 0.17365 0.19205 Eigenvalues --- 0.22139 0.22468 0.26172 0.26723 0.28309 Eigenvalues --- 0.29086 0.30954 0.32509 0.33697 0.33906 Eigenvalues --- 0.33995 0.34053 0.34091 0.34100 0.34178 Eigenvalues --- 0.34259 0.34271 0.34482 0.34847 0.37690 Eigenvalues --- 0.39965 0.41175 0.48022 0.51247 0.52881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.45574064D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53638 0.37614 0.07327 0.01421 Iteration 1 RMS(Cart)= 0.00455017 RMS(Int)= 0.00003818 Iteration 2 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06163 -0.00009 0.00002 -0.00018 -0.00016 2.06147 R2 2.06327 -0.00005 0.00000 -0.00012 -0.00012 2.06315 R3 2.05846 -0.00004 0.00004 -0.00014 -0.00010 2.05837 R4 2.89414 -0.00002 0.00040 -0.00053 -0.00013 2.89401 R5 2.84151 -0.00009 0.00018 -0.00027 -0.00009 2.84142 R6 2.89540 0.00009 0.00058 -0.00052 0.00006 2.89546 R7 2.68916 0.00013 0.00063 -0.00069 -0.00006 2.68910 R8 2.04881 -0.00006 0.00004 -0.00014 -0.00010 2.04871 R9 2.81351 0.00001 0.00027 -0.00024 0.00003 2.81354 R10 1.83495 0.00006 -0.00013 0.00034 0.00022 1.83517 R11 2.06202 -0.00011 -0.00002 -0.00018 -0.00020 2.06182 R12 2.06613 -0.00001 0.00014 -0.00023 -0.00009 2.06604 R13 2.91241 -0.00028 -0.00015 -0.00020 -0.00036 2.91205 R14 2.06003 -0.00005 0.00004 -0.00014 -0.00010 2.05993 R15 2.06130 -0.00005 0.00004 -0.00013 -0.00009 2.06121 R16 2.68383 0.00004 0.00045 -0.00048 -0.00004 2.68380 R17 2.05867 -0.00005 0.00003 -0.00013 -0.00011 2.05857 R18 2.05924 -0.00004 0.00000 -0.00008 -0.00008 2.05916 R19 2.06085 -0.00008 0.00003 -0.00020 -0.00017 2.06068 R20 1.82018 -0.00014 0.00007 -0.00024 -0.00018 1.82001 R21 2.68810 0.00042 0.00038 0.00010 0.00049 2.68858 A1 1.89312 0.00001 -0.00017 0.00024 0.00007 1.89319 A2 1.89837 0.00000 -0.00008 0.00008 0.00000 1.89837 A3 1.94026 -0.00004 -0.00001 -0.00013 -0.00013 1.94013 A4 1.88000 -0.00002 -0.00001 0.00005 0.00004 1.88003 A5 1.93691 0.00001 0.00010 -0.00022 -0.00012 1.93679 A6 1.91374 0.00005 0.00017 -0.00001 0.00016 1.91390 A7 1.93313 0.00006 0.00011 -0.00030 -0.00019 1.93294 A8 1.91815 -0.00001 0.00019 -0.00004 0.00015 1.91830 A9 1.91802 -0.00010 -0.00047 0.00008 -0.00038 1.91763 A10 1.91655 -0.00003 0.00014 -0.00026 -0.00013 1.91642 A11 1.93858 -0.00009 -0.00034 -0.00007 -0.00040 1.93817 A12 1.83717 0.00018 0.00038 0.00063 0.00101 1.83818 A13 2.05602 0.00004 0.00029 -0.00016 0.00014 2.05616 A14 2.11499 -0.00007 0.00052 -0.00061 -0.00008 2.11491 A15 2.09077 0.00003 0.00019 -0.00006 0.00014 2.09091 A16 1.89855 0.00006 -0.00005 -0.00021 -0.00026 1.89830 A17 1.93335 0.00005 0.00014 0.00028 0.00042 1.93378 A18 1.98831 -0.00014 0.00046 -0.00076 -0.00030 1.98801 A19 1.88259 -0.00001 -0.00018 0.00033 0.00015 1.88274 A20 1.88583 -0.00009 -0.00061 -0.00012 -0.00073 1.88510 A21 1.87195 0.00014 0.00019 0.00053 0.00072 1.87267 A22 1.95156 0.00013 0.00048 -0.00018 0.00030 1.95186 A23 1.92389 -0.00009 -0.00049 -0.00034 -0.00083 1.92307 A24 1.96140 -0.00041 -0.00006 -0.00069 -0.00075 1.96065 A25 1.89944 0.00000 0.00000 0.00008 0.00008 1.89951 A26 1.88851 0.00021 0.00051 0.00032 0.00083 1.88933 A27 1.83445 0.00018 -0.00048 0.00089 0.00041 1.83486 A28 1.92487 0.00001 0.00016 -0.00016 0.00000 1.92487 A29 1.93342 0.00006 0.00021 0.00002 0.00023 1.93365 A30 1.90918 -0.00003 0.00005 -0.00023 -0.00018 1.90899 A31 1.90190 -0.00002 -0.00017 0.00017 0.00000 1.90191 A32 1.89228 0.00001 -0.00014 0.00016 0.00002 1.89230 A33 1.90156 -0.00002 -0.00011 0.00004 -0.00007 1.90148 A34 1.90614 0.00017 0.00099 -0.00043 0.00056 1.90670 A35 1.89313 0.00050 0.00122 0.00048 0.00169 1.89483 A36 1.78429 0.00043 0.00147 0.00015 0.00162 1.78590 D1 -0.98696 -0.00004 -0.00141 -0.00019 -0.00160 -0.98856 D2 1.13384 -0.00005 -0.00103 -0.00074 -0.00178 1.13206 D3 -3.13545 0.00010 -0.00074 0.00004 -0.00069 -3.13615 D4 1.12167 -0.00006 -0.00156 -0.00013 -0.00169 1.11998 D5 -3.04071 -0.00007 -0.00119 -0.00068 -0.00187 -3.04258 D6 -1.02682 0.00008 -0.00089 0.00011 -0.00079 -1.02761 D7 -3.08671 -0.00005 -0.00141 -0.00021 -0.00162 -3.08833 D8 -0.96591 -0.00006 -0.00103 -0.00076 -0.00180 -0.96770 D9 1.04798 0.00010 -0.00074 0.00002 -0.00071 1.04727 D10 0.67967 -0.00002 -0.00498 0.00227 -0.00271 0.67695 D11 -2.68327 0.00002 0.00028 -0.00197 -0.00169 -2.68496 D12 -1.44207 -0.00002 -0.00539 0.00269 -0.00270 -1.44477 D13 1.47817 0.00002 -0.00013 -0.00155 -0.00168 1.47650 D14 2.81622 -0.00017 -0.00573 0.00212 -0.00361 2.81261 D15 -0.54671 -0.00013 -0.00048 -0.00212 -0.00259 -0.54931 D16 -3.12946 -0.00003 -0.00051 0.00135 0.00084 -3.12862 D17 -1.02238 -0.00001 -0.00048 0.00148 0.00100 -1.02138 D18 1.07404 -0.00002 -0.00046 0.00140 0.00093 1.07497 D19 -0.99877 0.00002 -0.00015 0.00078 0.00063 -0.99815 D20 1.10831 0.00003 -0.00013 0.00091 0.00078 1.10909 D21 -3.07846 0.00003 -0.00011 0.00082 0.00072 -3.07774 D22 1.08919 0.00000 -0.00027 0.00092 0.00066 1.08985 D23 -3.08691 0.00001 -0.00024 0.00105 0.00081 -3.08610 D24 -0.99049 0.00000 -0.00022 0.00097 0.00075 -0.98974 D25 1.39770 -0.00008 -0.00071 -0.00187 -0.00258 1.39512 D26 -0.74759 -0.00003 -0.00030 -0.00150 -0.00180 -0.74939 D27 -2.82087 -0.00004 -0.00051 -0.00152 -0.00203 -2.82290 D28 -0.29410 -0.00003 -0.00613 0.00219 -0.00394 -0.29804 D29 -2.36045 -0.00008 -0.00596 0.00175 -0.00422 -2.36467 D30 1.81055 -0.00020 -0.00664 0.00138 -0.00525 1.80530 D31 2.62180 0.00001 -0.00076 -0.00214 -0.00290 2.61890 D32 0.55545 -0.00004 -0.00059 -0.00259 -0.00318 0.55227 D33 -1.55673 -0.00015 -0.00126 -0.00295 -0.00421 -1.56094 D34 1.34672 0.00007 0.00334 -0.00060 0.00273 1.34946 D35 -2.82111 0.00009 0.00332 -0.00086 0.00246 -2.81865 D36 -0.78117 0.00000 0.00237 -0.00039 0.00198 -0.77919 D37 -2.82470 -0.00001 0.00314 -0.00145 0.00170 -2.82301 D38 -0.70935 0.00001 0.00312 -0.00170 0.00142 -0.70793 D39 1.33059 -0.00008 0.00218 -0.00124 0.00094 1.33153 D40 -0.79934 0.00000 0.00272 -0.00085 0.00187 -0.79747 D41 1.31601 0.00002 0.00270 -0.00110 0.00160 1.31761 D42 -2.92724 -0.00007 0.00175 -0.00064 0.00112 -2.92612 D43 1.55712 0.00014 0.00423 -0.00382 0.00042 1.55754 D44 -0.60623 0.00010 0.00330 -0.00336 -0.00005 -0.60628 D45 -2.63339 -0.00009 0.00331 -0.00404 -0.00073 -2.63412 D46 -1.25204 0.00027 0.00693 0.00971 0.01664 -1.23540 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.015844 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy=-5.964499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769118 1.477571 -0.463010 2 1 0 2.101711 1.446306 -1.501482 3 1 0 0.947851 2.192606 -0.384198 4 1 0 2.587357 1.842978 0.156190 5 6 0 1.336497 0.090500 0.020934 6 6 0 0.257029 -0.469501 -0.863373 7 1 0 0.334186 -0.291832 -1.930057 8 1 0 -1.078638 1.300725 -0.672861 9 6 0 -0.721330 -1.466546 -0.348180 10 1 0 -0.330613 -1.896937 0.575145 11 1 0 -0.860415 -2.280182 -1.065091 12 6 0 -2.113339 -0.877779 -0.047644 13 1 0 -2.692605 -0.721686 -0.957770 14 1 0 -2.669002 -1.543999 0.613500 15 6 0 2.540704 -0.856815 0.033495 16 1 0 2.237097 -1.849273 0.364441 17 1 0 2.982261 -0.934252 -0.959675 18 1 0 3.292288 -0.477419 0.726530 19 8 0 0.901868 0.164053 1.373947 20 1 0 -0.000268 0.500295 1.399761 21 8 0 -2.037968 0.357550 0.648962 22 8 0 -1.970178 1.411659 -0.304157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090880 0.000000 3 H 1.091772 1.771067 0.000000 4 H 1.089240 1.772308 1.761317 0.000000 5 C 1.531447 2.177502 2.175783 2.157342 0.000000 6 C 2.497557 2.735023 2.791712 3.437658 1.503613 7 H 2.709621 2.515740 2.989765 3.739868 2.226471 8 H 2.860949 3.289745 2.232809 3.797483 2.789063 9 C 3.857894 4.217152 4.022047 4.706883 2.606778 10 H 4.107791 4.626647 4.390806 4.762041 2.652605 11 H 4.625760 4.780308 4.872297 5.511724 3.409693 12 C 4.560008 5.028088 4.348726 5.435127 3.583802 13 H 4.998850 5.289734 4.698405 5.974647 4.225065 14 H 5.475917 6.014547 5.295209 6.269772 4.366548 15 C 2.508230 2.802363 3.465634 2.702982 1.532213 16 H 3.459996 3.789571 4.308063 3.714670 2.166056 17 H 2.745047 2.595376 3.774552 3.018958 2.172614 18 H 2.749007 3.175253 3.722787 2.491277 2.155346 19 O 2.419062 3.369256 2.684812 2.672563 1.423009 20 H 2.748766 3.705464 2.635405 3.169396 1.963679 21 O 4.121266 4.790276 3.653761 4.882924 3.442782 22 O 3.743249 4.244416 3.021784 4.600986 3.575646 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 2.225758 2.472417 0.000000 9 C 1.488862 2.235263 2.809070 0.000000 10 H 2.110031 3.048665 3.513133 1.091067 0.000000 11 H 2.137273 2.475636 3.608927 1.093302 1.765769 12 C 2.539832 3.142800 2.491462 1.540992 2.145848 13 H 2.961900 3.208050 2.603115 2.193705 3.051238 14 H 3.449254 4.129980 3.503774 2.173534 2.365185 15 C 2.483859 3.007235 4.272417 3.340406 3.101564 16 H 2.707761 3.363245 4.689625 3.067019 2.576782 17 H 2.766253 2.892515 4.644166 3.791286 3.775920 18 H 3.426464 3.980235 4.921899 4.271125 3.894016 19 O 2.413049 3.383273 3.066569 2.873908 2.530766 20 H 2.475576 3.439042 2.469683 2.728313 2.556529 21 O 2.870223 3.563727 1.886030 2.460722 2.828997 22 O 2.968490 3.294772 0.971130 3.137774 3.795808 11 12 13 14 15 11 H 0.000000 12 C 2.138165 0.000000 13 H 2.407768 1.090066 0.000000 14 H 2.574999 1.090744 1.773596 0.000000 15 C 3.847138 4.654797 5.328076 5.286744 0.000000 16 H 3.438579 4.476596 5.227013 4.921893 1.089347 17 H 4.072935 5.176884 5.678846 5.897749 1.089659 18 H 4.868758 5.475440 6.222177 6.057008 1.090467 19 O 3.876704 3.492536 4.375120 4.030736 2.350482 20 H 3.813974 2.908460 3.781517 3.452460 3.188255 21 O 3.358904 1.420204 2.043255 2.003834 4.776789 22 O 3.929413 2.308207 2.345267 3.172753 5.060438 16 17 18 19 20 16 H 0.000000 17 H 1.773645 0.000000 18 H 1.768197 1.774290 0.000000 19 O 2.618287 3.313624 2.558270 0.000000 20 H 3.405608 4.064523 3.500013 0.963107 0.000000 21 O 4.819461 5.427629 5.395815 3.034086 2.176303 22 O 5.364874 5.519026 5.685462 3.552632 2.759432 21 22 21 O 0.000000 22 O 1.422736 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782571 1.450080 -0.472102 2 1 0 2.116719 1.406816 -1.509644 3 1 0 0.970120 2.175847 -0.400329 4 1 0 2.604118 1.809965 0.145949 5 6 0 1.331799 0.072200 0.021439 6 6 0 0.247124 -0.481018 -0.860763 7 1 0 0.328511 -0.312408 -1.928602 8 1 0 -1.066762 1.307070 -0.686285 9 6 0 -0.744547 -1.461891 -0.340006 10 1 0 -0.360970 -1.890100 0.587319 11 1 0 -0.892388 -2.279142 -1.051028 12 6 0 -2.129686 -0.853602 -0.046698 13 1 0 -2.705236 -0.697218 -0.959129 14 1 0 -2.694853 -1.507834 0.618350 15 6 0 2.524094 -0.889891 0.043552 16 1 0 2.207530 -1.875963 0.381377 17 1 0 2.966537 -0.980333 -0.948124 18 1 0 3.279027 -0.514631 0.735198 19 8 0 0.895552 0.161399 1.372989 20 1 0 -0.002376 0.509017 1.394467 21 8 0 -2.040266 0.385936 0.640709 22 8 0 -1.957550 1.431870 -0.320205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257236 1.1073861 0.9572978 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5146551540 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4992820516 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001001 0.000312 0.000316 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265386 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021063 0.000055610 0.000001720 2 1 0.000000508 -0.000003716 0.000017324 3 1 0.000012374 -0.000027312 -0.000009636 4 1 -0.000000621 -0.000006345 -0.000011548 5 6 0.000081484 0.000046393 0.000001331 6 6 -0.000000895 0.000024566 -0.000026424 7 1 0.000025188 -0.000014416 -0.000004820 8 1 0.000131557 -0.000021209 -0.000048470 9 6 -0.000027970 -0.000083353 0.000028522 10 1 -0.000027956 0.000024758 -0.000009866 11 1 -0.000004282 0.000016703 0.000000162 12 6 -0.000004529 0.000051594 -0.000000320 13 1 -0.000013836 -0.000019684 -0.000002347 14 1 0.000029899 0.000031090 0.000007907 15 6 0.000000120 -0.000038627 -0.000017356 16 1 0.000022277 0.000000949 0.000001194 17 1 -0.000007411 -0.000005087 0.000025233 18 1 -0.000016403 -0.000002026 -0.000010182 19 8 -0.000089333 -0.000005197 -0.000021188 20 1 0.000044060 -0.000002685 0.000033307 21 8 -0.000035814 -0.000136733 0.000088587 22 8 -0.000097355 0.000114728 -0.000043128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136733 RMS 0.000042433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139086 RMS 0.000025220 Search for a local minimum. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -6.57D-06 DEPred=-5.96D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 4.2426D-01 6.6837D-02 Trust test= 1.10D+00 RLast= 2.23D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00230 0.00234 0.00294 0.00562 0.00767 Eigenvalues --- 0.00991 0.01164 0.01995 0.03821 0.04328 Eigenvalues --- 0.04948 0.05256 0.05417 0.05506 0.05594 Eigenvalues --- 0.05623 0.05676 0.05834 0.06773 0.07438 Eigenvalues --- 0.09568 0.11838 0.13394 0.14166 0.15639 Eigenvalues --- 0.15882 0.15983 0.15996 0.16000 0.16033 Eigenvalues --- 0.16044 0.16327 0.16696 0.17475 0.19402 Eigenvalues --- 0.22155 0.22522 0.25951 0.26622 0.28312 Eigenvalues --- 0.29372 0.31176 0.32482 0.33652 0.33736 Eigenvalues --- 0.33983 0.34027 0.34078 0.34102 0.34167 Eigenvalues --- 0.34261 0.34273 0.34542 0.34879 0.38109 Eigenvalues --- 0.39821 0.41411 0.47998 0.50234 0.51987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.47199314D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04422 -0.01887 -0.02590 0.00943 -0.00888 Iteration 1 RMS(Cart)= 0.00141056 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06147 -0.00002 0.00000 -0.00005 -0.00005 2.06141 R2 2.06315 -0.00003 0.00000 -0.00008 -0.00008 2.06308 R3 2.05837 -0.00001 0.00000 -0.00002 -0.00002 2.05834 R4 2.89401 0.00002 0.00000 0.00009 0.00009 2.89411 R5 2.84142 0.00003 0.00000 0.00019 0.00019 2.84161 R6 2.89546 0.00002 0.00001 0.00007 0.00008 2.89554 R7 2.68910 0.00003 -0.00002 -0.00004 -0.00006 2.68904 R8 2.04871 0.00000 0.00000 0.00002 0.00002 2.04873 R9 2.81354 0.00007 0.00000 0.00027 0.00027 2.81381 R10 1.83517 0.00014 0.00004 0.00036 0.00039 1.83556 R11 2.06182 -0.00003 0.00000 -0.00009 -0.00009 2.06173 R12 2.06604 -0.00001 0.00000 -0.00004 -0.00004 2.06600 R13 2.91205 0.00000 -0.00002 0.00017 0.00014 2.91220 R14 2.05993 0.00001 0.00001 0.00004 0.00004 2.05997 R15 2.06121 -0.00003 0.00000 -0.00009 -0.00009 2.06112 R16 2.68380 -0.00004 -0.00002 -0.00020 -0.00022 2.68357 R17 2.05857 -0.00001 0.00000 -0.00002 -0.00002 2.05854 R18 2.05916 -0.00002 0.00000 -0.00006 -0.00006 2.05910 R19 2.06068 -0.00002 0.00000 -0.00005 -0.00005 2.06063 R20 1.82001 -0.00004 0.00000 -0.00008 -0.00008 1.81993 R21 2.68858 0.00013 0.00002 0.00024 0.00025 2.68883 A1 1.89319 0.00000 0.00000 0.00003 0.00004 1.89322 A2 1.89837 0.00000 0.00000 -0.00005 -0.00005 1.89832 A3 1.94013 0.00000 0.00000 -0.00003 -0.00002 1.94010 A4 1.88003 0.00001 0.00001 0.00006 0.00007 1.88010 A5 1.93679 -0.00001 -0.00003 -0.00006 -0.00008 1.93671 A6 1.91390 0.00001 0.00001 0.00004 0.00005 1.91395 A7 1.93294 0.00000 -0.00003 0.00002 -0.00001 1.93294 A8 1.91830 0.00002 0.00001 0.00013 0.00015 1.91845 A9 1.91763 0.00000 0.00001 -0.00001 0.00000 1.91764 A10 1.91642 -0.00001 -0.00001 -0.00014 -0.00015 1.91627 A11 1.93817 -0.00001 -0.00002 -0.00013 -0.00015 1.93802 A12 1.83818 0.00000 0.00003 0.00013 0.00017 1.83835 A13 2.05616 -0.00002 0.00002 -0.00018 -0.00017 2.05599 A14 2.11491 0.00000 -0.00002 -0.00002 -0.00004 2.11487 A15 2.09091 0.00001 0.00003 -0.00001 0.00002 2.09093 A16 1.89830 0.00002 0.00000 -0.00005 -0.00005 1.89824 A17 1.93378 0.00001 0.00005 -0.00003 0.00003 1.93380 A18 1.98801 -0.00003 -0.00010 0.00012 0.00001 1.98802 A19 1.88274 0.00001 0.00003 0.00013 0.00015 1.88290 A20 1.88510 -0.00001 -0.00002 -0.00026 -0.00028 1.88482 A21 1.87267 0.00001 0.00005 0.00009 0.00014 1.87281 A22 1.95186 0.00000 -0.00003 0.00014 0.00011 1.95197 A23 1.92307 0.00001 0.00001 -0.00024 -0.00023 1.92283 A24 1.96065 -0.00001 -0.00009 0.00017 0.00008 1.96073 A25 1.89951 0.00000 0.00001 -0.00001 0.00000 1.89952 A26 1.88933 0.00002 0.00002 0.00039 0.00041 1.88974 A27 1.83486 -0.00001 0.00009 -0.00048 -0.00039 1.83448 A28 1.92487 0.00003 0.00000 0.00024 0.00025 1.92512 A29 1.93365 0.00000 0.00001 0.00000 0.00000 1.93365 A30 1.90899 -0.00002 0.00000 -0.00013 -0.00014 1.90886 A31 1.90191 -0.00001 0.00000 -0.00002 -0.00002 1.90189 A32 1.89230 -0.00001 0.00000 -0.00004 -0.00004 1.89226 A33 1.90148 0.00000 -0.00001 -0.00005 -0.00006 1.90142 A34 1.90670 0.00006 0.00004 0.00030 0.00034 1.90705 A35 1.89483 -0.00001 0.00008 -0.00008 0.00000 1.89483 A36 1.78590 -0.00002 0.00008 -0.00022 -0.00014 1.78577 D1 -0.98856 0.00000 -0.00014 -0.00007 -0.00022 -0.98878 D2 1.13206 0.00000 -0.00016 -0.00015 -0.00031 1.13175 D3 -3.13615 0.00001 -0.00011 0.00008 -0.00002 -3.13617 D4 1.11998 -0.00001 -0.00015 -0.00009 -0.00024 1.11974 D5 -3.04258 -0.00001 -0.00017 -0.00016 -0.00034 -3.04292 D6 -1.02761 0.00000 -0.00012 0.00007 -0.00005 -1.02766 D7 -3.08833 0.00000 -0.00015 -0.00002 -0.00018 -3.08850 D8 -0.96770 0.00000 -0.00017 -0.00010 -0.00027 -0.96797 D9 1.04727 0.00001 -0.00012 0.00013 0.00002 1.04729 D10 0.67695 0.00002 0.00029 0.00224 0.00252 0.67948 D11 -2.68496 0.00003 0.00043 0.00112 0.00155 -2.68341 D12 -1.44477 0.00001 0.00030 0.00215 0.00245 -1.44233 D13 1.47650 0.00001 0.00044 0.00104 0.00147 1.47797 D14 2.81261 0.00001 0.00027 0.00215 0.00242 2.81503 D15 -0.54931 0.00002 0.00041 0.00104 0.00145 -0.54786 D16 -3.12862 0.00000 0.00008 -0.00066 -0.00058 -3.12919 D17 -1.02138 0.00001 0.00009 -0.00053 -0.00044 -1.02182 D18 1.07497 0.00000 0.00009 -0.00068 -0.00059 1.07438 D19 -0.99815 0.00000 0.00005 -0.00064 -0.00059 -0.99873 D20 1.10909 0.00001 0.00006 -0.00051 -0.00045 1.10864 D21 -3.07774 0.00000 0.00006 -0.00066 -0.00061 -3.07835 D22 1.08985 -0.00001 0.00004 -0.00079 -0.00075 1.08911 D23 -3.08610 0.00000 0.00005 -0.00066 -0.00061 -3.08670 D24 -0.98974 -0.00001 0.00005 -0.00081 -0.00077 -0.99051 D25 1.39512 -0.00002 0.00000 -0.00141 -0.00141 1.39371 D26 -0.74939 -0.00001 0.00004 -0.00134 -0.00130 -0.75069 D27 -2.82290 0.00000 0.00004 -0.00118 -0.00114 -2.82404 D28 -0.29804 0.00001 -0.00001 0.00007 0.00006 -0.29799 D29 -2.36467 -0.00001 -0.00007 -0.00004 -0.00012 -2.36479 D30 1.80530 -0.00001 -0.00010 -0.00023 -0.00033 1.80497 D31 2.61890 0.00001 0.00013 -0.00109 -0.00096 2.61795 D32 0.55227 -0.00001 0.00007 -0.00120 -0.00113 0.55115 D33 -1.56094 -0.00001 0.00004 -0.00138 -0.00134 -1.56229 D34 1.34946 0.00001 0.00053 0.00030 0.00082 1.35028 D35 -2.81865 0.00001 0.00052 0.00022 0.00074 -2.81791 D36 -0.77919 -0.00001 0.00059 -0.00044 0.00015 -0.77904 D37 -2.82301 0.00000 0.00045 0.00012 0.00056 -2.82245 D38 -0.70793 0.00001 0.00044 0.00004 0.00048 -0.70745 D39 1.33153 -0.00002 0.00051 -0.00061 -0.00011 1.33142 D40 -0.79747 0.00001 0.00049 0.00018 0.00068 -0.79680 D41 1.31761 0.00001 0.00049 0.00010 0.00059 1.31820 D42 -2.92612 -0.00001 0.00055 -0.00055 0.00001 -2.92612 D43 1.55754 -0.00002 -0.00043 -0.00135 -0.00178 1.55576 D44 -0.60628 -0.00003 -0.00035 -0.00192 -0.00227 -0.60855 D45 -2.63412 -0.00003 -0.00041 -0.00186 -0.00227 -2.63639 D46 -1.23540 0.00000 0.00055 0.00236 0.00291 -1.23249 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005109 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-3.186009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768125 1.477900 -0.462155 2 1 0 2.100693 1.447383 -1.500627 3 1 0 0.946350 2.192245 -0.382934 4 1 0 2.586158 1.843555 0.157149 5 6 0 1.336436 0.090239 0.021083 6 6 0 0.257032 -0.469918 -0.863374 7 1 0 0.335264 -0.293522 -1.930203 8 1 0 -1.076271 1.298090 -0.674511 9 6 0 -0.721891 -1.466479 -0.347906 10 1 0 -0.331599 -1.896392 0.575768 11 1 0 -0.861096 -2.280399 -1.064435 12 6 0 -2.113760 -0.877021 -0.047682 13 1 0 -2.693290 -0.721711 -0.957801 14 1 0 -2.669253 -1.542574 0.614201 15 6 0 2.541091 -0.856586 0.032757 16 1 0 2.238375 -1.849295 0.363728 17 1 0 2.982131 -0.933590 -0.960641 18 1 0 3.292850 -0.476846 0.725369 19 8 0 0.901838 0.162774 1.374127 20 1 0 -0.000031 0.499564 1.400578 21 8 0 -2.038067 0.358505 0.648300 22 8 0 -1.967474 1.412098 -0.305385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.091733 1.771035 0.000000 4 H 1.089229 1.772244 1.761319 0.000000 5 C 1.531495 2.177506 2.175736 2.157414 0.000000 6 C 2.497673 2.735182 2.791611 3.437798 1.503713 7 H 2.710386 2.516352 2.991071 3.740409 2.226463 8 H 2.857973 3.286009 2.230588 3.795072 2.786379 9 C 3.857797 4.217385 4.021258 4.706866 2.606958 10 H 4.107550 4.626910 4.389671 4.761906 2.652681 11 H 4.626052 4.781090 4.871946 5.512062 3.409901 12 C 4.559218 5.027476 4.347075 5.434401 3.583876 13 H 4.998817 5.289793 4.697722 5.974636 4.225656 14 H 5.474681 6.013712 5.292989 6.268501 4.366167 15 C 2.508433 2.802408 3.465742 2.703380 1.532255 16 H 3.460266 3.789837 4.308234 3.714938 2.166262 17 H 2.745465 2.595679 3.774784 3.019732 2.172630 18 H 2.748823 3.174737 3.722693 2.491294 2.155264 19 O 2.419078 3.369226 2.684771 2.672638 1.422977 20 H 2.748325 3.705185 2.634714 3.168722 1.963847 21 O 4.119861 4.788829 3.651409 4.881604 3.442766 22 O 3.739466 4.240263 3.017451 4.597353 3.573473 6 7 8 9 10 6 C 0.000000 7 H 1.084140 0.000000 8 H 2.222434 2.470308 0.000000 9 C 1.489003 2.235413 2.806260 0.000000 10 H 2.110081 3.048571 3.510334 1.091020 0.000000 11 H 2.137400 2.475583 3.606096 1.093279 1.765813 12 C 2.540027 3.143577 2.490061 1.541069 2.145671 13 H 2.962552 3.209526 2.602806 2.193870 3.051114 14 H 3.449197 4.130526 3.502534 2.173398 2.364591 15 C 2.483845 3.005981 4.269444 3.341245 3.102967 16 H 2.708169 3.362199 4.687307 3.068574 2.579136 17 H 2.765975 2.890612 4.640354 3.791991 3.777346 18 H 3.426419 3.979069 4.919276 4.271936 3.895398 19 O 2.412982 3.383461 3.065741 2.873387 2.529606 20 H 2.476178 3.440278 2.470208 2.728297 2.555554 21 O 2.870352 3.564620 1.886187 2.460754 2.828755 22 O 2.966776 3.294203 0.971337 3.136796 3.794551 11 12 13 14 15 11 H 0.000000 12 C 2.138323 0.000000 13 H 2.407866 1.090089 0.000000 14 H 2.575197 1.090698 1.773580 0.000000 15 C 3.847850 4.655590 5.328990 5.287375 0.000000 16 H 3.439800 4.478353 5.228691 4.923579 1.089335 17 H 4.073704 5.177335 5.679375 5.898231 1.089626 18 H 4.869443 5.476238 6.223094 6.057624 1.090439 19 O 3.876031 3.492355 4.375516 4.029688 2.350642 20 H 3.813912 2.908658 3.782474 3.451589 3.188632 21 O 3.358949 1.420086 2.043464 2.003412 4.777449 22 O 3.928710 2.308219 2.346400 3.173045 5.058499 16 17 18 19 20 16 H 0.000000 17 H 1.773596 0.000000 18 H 1.768140 1.774202 0.000000 19 O 2.618331 3.313725 2.558699 0.000000 20 H 3.406267 4.064797 3.500336 0.963065 0.000000 21 O 4.821132 5.427761 5.396520 3.034497 2.177019 22 O 5.364099 5.516357 5.683447 3.551693 2.759323 21 22 21 O 0.000000 22 O 1.422869 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781322 1.450546 -0.471047 2 1 0 2.115329 1.408258 -1.508644 3 1 0 0.968331 2.175582 -0.398610 4 1 0 2.602728 1.810593 0.147079 5 6 0 1.331599 0.071940 0.021569 6 6 0 0.246901 -0.481305 -0.860760 7 1 0 0.329208 -0.313760 -1.928709 8 1 0 -1.064703 1.304430 -0.687381 9 6 0 -0.745219 -1.461835 -0.339809 10 1 0 -0.361929 -1.889730 0.587725 11 1 0 -0.893237 -2.279227 -1.050597 12 6 0 -2.130200 -0.852981 -0.046522 13 1 0 -2.706145 -0.697215 -0.958837 14 1 0 -2.695079 -1.506704 0.619196 15 6 0 2.524395 -0.889625 0.042448 16 1 0 2.208804 -1.876041 0.380139 17 1 0 2.966208 -0.979408 -0.949533 18 1 0 3.279577 -0.514134 0.733652 19 8 0 0.895534 0.159825 1.373230 20 1 0 -0.002134 0.507948 1.395524 21 8 0 -2.040425 0.386609 0.640502 22 8 0 -1.955078 1.432188 -0.320767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256963 1.1077641 0.9575689 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5411530984 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5257786976 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000005 0.000069 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265740 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007423 0.000009955 0.000005390 2 1 0.000003148 -0.000003855 -0.000003252 3 1 0.000008169 -0.000008571 -0.000004416 4 1 0.000003587 -0.000009166 -0.000001772 5 6 0.000004259 0.000016705 -0.000010765 6 6 -0.000013544 -0.000007358 -0.000002030 7 1 0.000019354 -0.000017301 -0.000002567 8 1 0.000010135 -0.000003537 0.000001726 9 6 -0.000010661 -0.000000336 -0.000000907 10 1 -0.000000252 0.000004348 -0.000001306 11 1 -0.000008173 0.000016738 -0.000004165 12 6 0.000005078 0.000009434 0.000006071 13 1 -0.000002693 0.000007166 0.000003085 14 1 0.000002059 0.000000482 0.000008626 15 6 -0.000009480 0.000008770 0.000012998 16 1 -0.000005353 0.000003880 0.000001033 17 1 -0.000004419 -0.000000698 0.000004189 18 1 0.000003990 -0.000002354 0.000004230 19 8 0.000001066 -0.000029038 0.000015585 20 1 0.000014051 0.000020430 -0.000008128 21 8 -0.000012547 -0.000059394 0.000036222 22 8 -0.000000354 0.000043701 -0.000059847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059847 RMS 0.000015297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062264 RMS 0.000010539 Search for a local minimum. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.54D-07 DEPred=-3.19D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.97D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00229 0.00233 0.00268 0.00391 0.00765 Eigenvalues --- 0.00973 0.01193 0.02070 0.03813 0.04371 Eigenvalues --- 0.04984 0.05307 0.05418 0.05519 0.05573 Eigenvalues --- 0.05608 0.05669 0.05889 0.06912 0.07549 Eigenvalues --- 0.09563 0.11854 0.13438 0.14370 0.15610 Eigenvalues --- 0.15879 0.15980 0.16000 0.16004 0.16015 Eigenvalues --- 0.16181 0.16576 0.16714 0.17450 0.19427 Eigenvalues --- 0.22200 0.22606 0.25297 0.26683 0.28317 Eigenvalues --- 0.29433 0.30981 0.32729 0.33666 0.33766 Eigenvalues --- 0.34016 0.34075 0.34082 0.34126 0.34200 Eigenvalues --- 0.34260 0.34294 0.34495 0.34854 0.37310 Eigenvalues --- 0.39269 0.41452 0.48319 0.51543 0.53121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.61412273D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30889 -0.24886 -0.02404 -0.03245 -0.00353 Iteration 1 RMS(Cart)= 0.00129145 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06141 0.00000 -0.00003 0.00002 -0.00001 2.06140 R2 2.06308 -0.00001 -0.00003 -0.00003 -0.00006 2.06302 R3 2.05834 0.00000 -0.00002 0.00001 -0.00001 2.05834 R4 2.89411 0.00000 -0.00002 0.00004 0.00002 2.89413 R5 2.84161 0.00002 0.00004 0.00013 0.00017 2.84177 R6 2.89554 -0.00002 -0.00002 -0.00004 -0.00006 2.89549 R7 2.68904 0.00000 -0.00007 0.00000 -0.00007 2.68897 R8 2.04873 0.00000 -0.00001 0.00003 0.00002 2.04875 R9 2.81381 0.00001 0.00006 0.00009 0.00015 2.81396 R10 1.83556 0.00001 0.00014 0.00011 0.00024 1.83580 R11 2.06173 0.00000 -0.00004 -0.00001 -0.00005 2.06168 R12 2.06600 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R13 2.91220 -0.00001 0.00003 0.00000 0.00004 2.91223 R14 2.05997 0.00000 0.00000 0.00003 0.00002 2.05999 R15 2.06112 0.00001 -0.00004 0.00003 -0.00001 2.06111 R16 2.68357 -0.00003 -0.00010 -0.00014 -0.00024 2.68333 R17 2.05854 0.00000 -0.00002 0.00000 -0.00002 2.05852 R18 2.05910 0.00000 -0.00003 0.00000 -0.00003 2.05907 R19 2.06063 0.00000 -0.00003 0.00003 0.00000 2.06063 R20 1.81993 -0.00001 -0.00005 0.00000 -0.00005 1.81988 R21 2.68883 0.00006 0.00008 0.00025 0.00033 2.68916 A1 1.89322 0.00000 0.00003 0.00001 0.00004 1.89326 A2 1.89832 0.00000 -0.00001 -0.00002 -0.00003 1.89829 A3 1.94010 0.00000 -0.00002 0.00000 -0.00001 1.94009 A4 1.88010 0.00001 0.00003 0.00006 0.00009 1.88019 A5 1.93671 0.00000 -0.00004 0.00000 -0.00005 1.93666 A6 1.91395 -0.00001 0.00001 -0.00005 -0.00004 1.91392 A7 1.93294 0.00000 -0.00002 0.00009 0.00007 1.93301 A8 1.91845 0.00000 0.00004 -0.00001 0.00003 1.91847 A9 1.91764 0.00000 0.00001 0.00001 0.00002 1.91765 A10 1.91627 0.00000 -0.00007 -0.00007 -0.00014 1.91613 A11 1.93802 0.00001 -0.00004 0.00004 0.00000 1.93803 A12 1.83835 -0.00001 0.00009 -0.00007 0.00002 1.83837 A13 2.05599 -0.00001 -0.00007 -0.00016 -0.00023 2.05576 A14 2.11487 0.00001 -0.00005 -0.00004 -0.00010 2.11477 A15 2.09093 0.00000 0.00000 -0.00006 -0.00006 2.09086 A16 1.89824 -0.00001 -0.00003 -0.00010 -0.00013 1.89811 A17 1.93380 -0.00001 0.00002 -0.00002 0.00000 1.93380 A18 1.98802 0.00003 -0.00004 0.00013 0.00009 1.98811 A19 1.88290 0.00001 0.00007 0.00011 0.00018 1.88307 A20 1.88482 -0.00001 -0.00008 -0.00012 -0.00020 1.88462 A21 1.87281 -0.00001 0.00007 0.00000 0.00006 1.87287 A22 1.95197 0.00000 0.00002 0.00004 0.00005 1.95202 A23 1.92283 0.00000 -0.00009 -0.00001 -0.00010 1.92273 A24 1.96073 0.00001 -0.00001 -0.00006 -0.00006 1.96067 A25 1.89952 0.00000 0.00000 0.00006 0.00007 1.89958 A26 1.88974 -0.00001 0.00013 -0.00002 0.00011 1.88985 A27 1.83448 0.00000 -0.00005 -0.00001 -0.00006 1.83441 A28 1.92512 -0.00001 0.00006 -0.00001 0.00005 1.92517 A29 1.93365 -0.00001 0.00000 -0.00007 -0.00006 1.93359 A30 1.90886 0.00001 -0.00006 0.00007 0.00001 1.90887 A31 1.90189 0.00000 0.00001 0.00000 0.00001 1.90189 A32 1.89226 0.00000 0.00000 0.00002 0.00002 1.89228 A33 1.90142 0.00000 -0.00001 -0.00001 -0.00002 1.90140 A34 1.90705 -0.00001 0.00007 -0.00006 0.00001 1.90706 A35 1.89483 -0.00004 0.00003 -0.00020 -0.00017 1.89466 A36 1.78577 -0.00001 -0.00004 -0.00011 -0.00015 1.78562 D1 -0.98878 0.00000 -0.00008 0.00050 0.00042 -0.98835 D2 1.13175 0.00000 -0.00015 0.00046 0.00031 1.13206 D3 -3.13617 -0.00001 -0.00002 0.00038 0.00036 -3.13581 D4 1.11974 0.00001 -0.00008 0.00051 0.00044 1.12017 D5 -3.04292 0.00000 -0.00015 0.00048 0.00033 -3.04260 D6 -1.02766 -0.00001 -0.00002 0.00039 0.00037 -1.02729 D7 -3.08850 0.00001 -0.00006 0.00056 0.00049 -3.08801 D8 -0.96797 0.00000 -0.00014 0.00052 0.00038 -0.96759 D9 1.04729 0.00000 0.00000 0.00043 0.00043 1.04772 D10 0.67948 0.00000 0.00101 0.00109 0.00209 0.68157 D11 -2.68341 0.00000 0.00036 -0.00024 0.00012 -2.68329 D12 -1.44233 0.00000 0.00102 0.00109 0.00211 -1.44022 D13 1.47797 0.00000 0.00037 -0.00024 0.00013 1.47811 D14 2.81503 0.00001 0.00098 0.00119 0.00216 2.81719 D15 -0.54786 0.00000 0.00033 -0.00014 0.00019 -0.54767 D16 -3.12919 0.00000 -0.00008 0.00010 0.00001 -3.12918 D17 -1.02182 0.00000 -0.00003 0.00004 0.00001 -1.02181 D18 1.07438 0.00000 -0.00008 0.00004 -0.00005 1.07433 D19 -0.99873 0.00000 -0.00013 0.00016 0.00003 -0.99871 D20 1.10864 0.00000 -0.00008 0.00010 0.00003 1.10867 D21 -3.07835 0.00000 -0.00013 0.00010 -0.00003 -3.07838 D22 1.08911 0.00000 -0.00016 0.00013 -0.00003 1.08908 D23 -3.08670 0.00000 -0.00011 0.00008 -0.00003 -3.08674 D24 -0.99051 0.00000 -0.00017 0.00008 -0.00009 -0.99060 D25 1.39371 -0.00001 -0.00054 -0.00160 -0.00213 1.39158 D26 -0.75069 -0.00002 -0.00049 -0.00175 -0.00224 -0.75292 D27 -2.82404 -0.00001 -0.00044 -0.00165 -0.00208 -2.82613 D28 -0.29799 0.00000 0.00026 -0.00030 -0.00004 -0.29803 D29 -2.36479 0.00000 0.00018 -0.00036 -0.00018 -2.36497 D30 1.80497 0.00000 0.00011 -0.00044 -0.00033 1.80463 D31 2.61795 -0.00001 -0.00041 -0.00167 -0.00207 2.61587 D32 0.55115 -0.00001 -0.00049 -0.00172 -0.00221 0.54893 D33 -1.56229 -0.00001 -0.00056 -0.00180 -0.00236 -1.56465 D34 1.35028 0.00000 0.00016 0.00177 0.00193 1.35221 D35 -2.81791 0.00000 0.00011 0.00187 0.00198 -2.81593 D36 -0.77904 0.00001 -0.00002 0.00182 0.00179 -0.77724 D37 -2.82245 0.00000 0.00004 0.00164 0.00168 -2.82076 D38 -0.70745 0.00000 -0.00001 0.00174 0.00173 -0.70572 D39 1.33142 0.00001 -0.00014 0.00169 0.00155 1.33297 D40 -0.79680 0.00000 0.00011 0.00171 0.00182 -0.79498 D41 1.31820 0.00000 0.00006 0.00181 0.00187 1.32007 D42 -2.92612 0.00001 -0.00007 0.00175 0.00169 -2.92443 D43 1.55576 -0.00001 -0.00085 -0.00112 -0.00197 1.55378 D44 -0.60855 -0.00001 -0.00096 -0.00111 -0.00208 -0.61062 D45 -2.63639 -0.00001 -0.00100 -0.00117 -0.00217 -2.63856 D46 -1.23249 -0.00001 0.00122 0.00016 0.00138 -1.23111 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004763 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-1.579763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767866 1.478261 -0.461220 2 1 0 2.099990 1.448346 -1.499844 3 1 0 0.946210 2.192604 -0.381176 4 1 0 2.586245 1.843361 0.157946 5 6 0 1.336205 0.090339 0.021325 6 6 0 0.256709 -0.469496 -0.863374 7 1 0 0.336123 -0.294174 -1.930304 8 1 0 -1.074919 1.295569 -0.676976 9 6 0 -0.722212 -1.466280 -0.348106 10 1 0 -0.331706 -1.896424 0.575339 11 1 0 -0.861612 -2.279862 -1.064946 12 6 0 -2.113985 -0.876951 -0.047088 13 1 0 -2.694592 -0.722900 -0.956751 14 1 0 -2.668428 -1.541961 0.616212 15 6 0 2.540791 -0.856532 0.032335 16 1 0 2.238119 -1.849415 0.362787 17 1 0 2.981652 -0.932969 -0.961169 18 1 0 3.292685 -0.477187 0.725015 19 8 0 0.901739 0.162136 1.374413 20 1 0 0.000582 0.500719 1.401259 21 8 0 -2.037907 0.359220 0.647444 22 8 0 -1.965943 1.411620 -0.307712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090844 0.000000 3 H 1.091701 1.771030 0.000000 4 H 1.089224 1.772216 1.761345 0.000000 5 C 1.531505 2.177500 2.175688 2.157394 0.000000 6 C 2.497815 2.735123 2.791900 3.437898 1.503802 7 H 2.711018 2.516526 2.992669 3.740708 2.226403 8 H 2.856808 3.283367 2.230948 3.794903 2.784550 9 C 3.857927 4.217389 4.021462 4.706984 2.607033 10 H 4.107451 4.626772 4.389549 4.761790 2.652562 11 H 4.626243 4.781188 4.872239 5.512182 3.410021 12 C 4.559308 5.027434 4.347249 5.434547 3.583872 13 H 5.000419 5.291245 4.699669 5.976243 4.226738 14 H 5.473874 6.013106 5.292199 6.267535 4.365246 15 C 2.508440 2.802560 3.465676 2.703196 1.532225 16 H 3.460282 3.789948 4.308181 3.714801 2.166262 17 H 2.745406 2.595797 3.774735 3.019400 2.172545 18 H 2.748819 3.174933 3.722551 2.491098 2.155244 19 O 2.419072 3.369198 2.684562 2.672801 1.422941 20 H 2.747310 3.704311 2.633205 3.167676 1.963802 21 O 4.118895 4.787404 3.650248 4.881092 3.442230 22 O 3.737557 4.237256 3.015952 4.596265 3.571866 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 2.218881 2.467621 0.000000 9 C 1.489082 2.235454 2.803635 0.000000 10 H 2.110035 3.048187 3.508486 1.090995 0.000000 11 H 2.137451 2.475150 3.602739 1.093256 1.765888 12 C 2.540183 3.144703 2.489229 1.541088 2.145520 13 H 2.963631 3.211984 2.603043 2.193933 3.050850 14 H 3.449026 4.131469 3.501883 2.173337 2.363806 15 C 2.483772 3.004789 4.267085 3.341214 3.102816 16 H 2.708068 3.360749 4.684896 3.068505 2.579029 17 H 2.765807 2.888963 4.637124 3.791949 3.777228 18 H 3.426396 3.978124 4.917744 4.271918 3.895233 19 O 2.413030 3.383681 3.065949 2.873331 2.529343 20 H 2.476991 3.441476 2.471346 2.729797 2.557118 21 O 2.869600 3.564789 1.886315 2.460614 2.829178 22 O 2.964378 3.292725 0.971466 3.135411 3.793898 11 12 13 14 15 11 H 0.000000 12 C 2.138371 0.000000 13 H 2.407416 1.090102 0.000000 14 H 2.575921 1.090693 1.773628 0.000000 15 C 3.847888 4.655498 5.329670 5.286462 0.000000 16 H 3.439774 4.478224 5.228944 4.922698 1.089323 17 H 4.073766 5.177277 5.680132 5.897661 1.089611 18 H 4.869474 5.476133 6.223840 6.056438 1.090437 19 O 3.875982 3.492129 4.376210 4.028016 2.350606 20 H 3.815387 2.909824 3.784365 3.451442 3.188847 21 O 3.358675 1.419958 2.043443 2.003253 4.777121 22 O 3.926829 2.308116 2.346989 3.173446 5.056757 16 17 18 19 20 16 H 0.000000 17 H 1.773577 0.000000 18 H 1.768141 1.774174 0.000000 19 O 2.618326 3.313644 2.558724 0.000000 20 H 3.407070 4.064888 3.500221 0.963039 0.000000 21 O 4.821151 5.427095 5.396369 3.034608 2.178002 22 O 5.362653 5.513873 5.682189 3.551669 2.759990 21 22 21 O 0.000000 22 O 1.423042 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781184 1.450728 -0.469771 2 1 0 2.114478 1.409414 -1.507629 3 1 0 0.968469 2.175893 -0.396000 4 1 0 2.603156 1.809800 0.148159 5 6 0 1.331348 0.071738 0.021697 6 6 0 0.246229 -0.480611 -0.860828 7 1 0 0.329461 -0.313727 -1.928819 8 1 0 -1.063346 1.302324 -0.688810 9 6 0 -0.745946 -1.461391 -0.340229 10 1 0 -0.362288 -1.889981 0.586802 11 1 0 -0.894494 -2.278121 -1.051631 12 6 0 -2.130642 -0.852518 -0.045536 13 1 0 -2.707884 -0.697504 -0.957174 14 1 0 -2.694419 -1.505870 0.621471 15 6 0 2.523896 -0.890116 0.041203 16 1 0 2.208245 -1.876789 0.378048 17 1 0 2.965265 -0.979002 -0.951039 18 1 0 3.279457 -0.515453 0.732440 19 8 0 0.895772 0.158404 1.373556 20 1 0 -0.001090 0.508477 1.396609 21 8 0 -2.040055 0.387399 0.640527 22 8 0 -1.953396 1.432141 -0.321788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5258019 1.1080654 0.9578626 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5705038274 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5551286243 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000041 0.000133 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265858 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000509 -0.000012612 0.000001123 2 1 0.000004215 -0.000002446 -0.000009013 3 1 -0.000002504 0.000003311 -0.000004338 4 1 0.000003538 -0.000004938 0.000001231 5 6 -0.000024288 0.000016668 -0.000014766 6 6 0.000009386 -0.000034144 0.000001198 7 1 0.000014080 -0.000011924 -0.000001563 8 1 -0.000043180 -0.000006256 0.000026256 9 6 0.000006533 0.000018004 -0.000011325 10 1 0.000017089 -0.000009316 0.000004184 11 1 0.000002124 0.000009916 -0.000003171 12 6 0.000010782 0.000006148 -0.000007629 13 1 -0.000000872 0.000009048 0.000004176 14 1 -0.000009398 0.000005920 0.000005255 15 6 -0.000003663 0.000013316 0.000017355 16 1 -0.000007762 -0.000002921 0.000004386 17 1 0.000000698 -0.000004756 -0.000004333 18 1 0.000003193 -0.000002132 0.000005967 19 8 0.000026145 -0.000033291 0.000024727 20 1 -0.000009653 0.000014627 -0.000022406 21 8 -0.000023267 0.000047480 -0.000004788 22 8 0.000027313 -0.000019700 -0.000012526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047480 RMS 0.000015115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081570 RMS 0.000016378 Search for a local minimum. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.18D-07 DEPred=-1.58D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.38D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00190 0.00233 0.00239 0.00362 0.00871 Eigenvalues --- 0.00953 0.01201 0.02056 0.03753 0.04327 Eigenvalues --- 0.04991 0.05316 0.05420 0.05538 0.05583 Eigenvalues --- 0.05632 0.05673 0.05882 0.06905 0.07571 Eigenvalues --- 0.09641 0.11885 0.13433 0.14404 0.15581 Eigenvalues --- 0.15873 0.15991 0.16000 0.16009 0.16040 Eigenvalues --- 0.16184 0.16722 0.16932 0.17440 0.19150 Eigenvalues --- 0.22207 0.22955 0.25520 0.26679 0.28413 Eigenvalues --- 0.29506 0.31966 0.33203 0.33694 0.33923 Eigenvalues --- 0.34017 0.34072 0.34121 0.34160 0.34250 Eigenvalues --- 0.34265 0.34340 0.34659 0.34866 0.37823 Eigenvalues --- 0.39136 0.41635 0.48066 0.51543 0.58779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.35189912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97192 0.20119 -0.20464 0.02007 0.01147 Iteration 1 RMS(Cart)= 0.00062468 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06140 0.00001 0.00000 0.00001 0.00001 2.06140 R2 2.06302 0.00001 -0.00001 -0.00001 -0.00001 2.06300 R3 2.05834 0.00000 0.00000 -0.00001 0.00000 2.05833 R4 2.89413 -0.00001 0.00003 -0.00004 -0.00001 2.89411 R5 2.84177 -0.00001 0.00004 -0.00002 0.00002 2.84179 R6 2.89549 -0.00001 0.00003 -0.00006 -0.00003 2.89545 R7 2.68897 0.00000 0.00001 -0.00003 -0.00002 2.68895 R8 2.04875 0.00000 0.00001 0.00000 0.00001 2.04876 R9 2.81396 -0.00002 0.00005 -0.00004 0.00001 2.81396 R10 1.83580 -0.00005 0.00005 -0.00003 0.00002 1.83583 R11 2.06168 0.00001 -0.00001 0.00001 0.00001 2.06169 R12 2.06595 0.00000 0.00000 -0.00003 -0.00003 2.06592 R13 2.91223 0.00005 0.00003 0.00011 0.00014 2.91237 R14 2.05999 0.00000 0.00001 -0.00001 0.00000 2.05999 R15 2.06111 0.00001 -0.00001 0.00001 0.00001 2.06112 R16 2.68333 0.00002 -0.00002 -0.00003 -0.00005 2.68328 R17 2.05852 0.00000 0.00000 -0.00001 0.00000 2.05852 R18 2.05907 0.00001 -0.00001 0.00001 0.00000 2.05907 R19 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R20 1.81988 0.00001 0.00000 -0.00001 -0.00001 1.81987 R21 2.68916 -0.00004 0.00003 0.00004 0.00007 2.68923 A1 1.89326 0.00000 0.00000 0.00000 0.00000 1.89326 A2 1.89829 0.00000 -0.00001 0.00000 -0.00001 1.89828 A3 1.94009 0.00000 0.00000 0.00000 0.00001 1.94010 A4 1.88019 0.00000 0.00001 0.00005 0.00006 1.88025 A5 1.93666 0.00000 -0.00001 -0.00002 -0.00003 1.93664 A6 1.91392 -0.00001 0.00001 -0.00004 -0.00003 1.91389 A7 1.93301 0.00000 0.00001 0.00001 0.00001 1.93302 A8 1.91847 0.00000 0.00002 0.00001 0.00004 1.91851 A9 1.91765 0.00001 0.00000 0.00007 0.00007 1.91773 A10 1.91613 0.00001 -0.00001 -0.00002 -0.00003 1.91610 A11 1.93803 0.00000 -0.00002 -0.00002 -0.00005 1.93798 A12 1.83837 -0.00001 0.00000 -0.00005 -0.00004 1.83832 A13 2.05576 0.00000 -0.00002 -0.00006 -0.00008 2.05569 A14 2.11477 -0.00001 0.00001 -0.00007 -0.00006 2.11471 A15 2.09086 0.00001 0.00001 0.00004 0.00005 2.09091 A16 1.89811 -0.00002 0.00000 -0.00012 -0.00012 1.89800 A17 1.93380 -0.00003 0.00000 -0.00012 -0.00013 1.93368 A18 1.98811 0.00006 0.00002 0.00020 0.00022 1.98833 A19 1.88307 0.00001 0.00001 0.00003 0.00004 1.88312 A20 1.88462 0.00000 -0.00004 0.00001 -0.00002 1.88460 A21 1.87287 -0.00001 0.00001 0.00000 0.00000 1.87288 A22 1.95202 -0.00001 0.00002 -0.00001 0.00001 1.95203 A23 1.92273 -0.00001 -0.00002 -0.00009 -0.00011 1.92262 A24 1.96067 0.00008 0.00003 0.00023 0.00026 1.96092 A25 1.89958 0.00001 0.00000 -0.00002 -0.00003 1.89956 A26 1.88985 -0.00003 0.00005 -0.00009 -0.00003 1.88982 A27 1.83441 -0.00003 -0.00009 -0.00002 -0.00011 1.83430 A28 1.92517 -0.00001 0.00005 -0.00005 -0.00001 1.92516 A29 1.93359 0.00000 0.00000 -0.00002 -0.00002 1.93356 A30 1.90887 0.00001 -0.00001 0.00005 0.00003 1.90890 A31 1.90189 0.00000 -0.00001 0.00000 -0.00001 1.90188 A32 1.89228 0.00000 -0.00001 0.00002 0.00001 1.89229 A33 1.90140 0.00000 -0.00001 0.00001 0.00000 1.90140 A34 1.90706 -0.00004 0.00006 -0.00018 -0.00012 1.90693 A35 1.89466 -0.00002 -0.00004 -0.00001 -0.00005 1.89460 A36 1.78562 -0.00003 -0.00005 -0.00008 -0.00012 1.78549 D1 -0.98835 0.00000 -0.00002 0.00004 0.00002 -0.98833 D2 1.13206 0.00000 -0.00001 0.00002 0.00001 1.13207 D3 -3.13581 0.00000 0.00001 0.00001 0.00002 -3.13579 D4 1.12017 0.00000 -0.00002 0.00003 0.00001 1.12018 D5 -3.04260 0.00000 -0.00002 0.00001 0.00000 -3.04260 D6 -1.02729 0.00000 0.00000 0.00000 0.00001 -1.02728 D7 -3.08801 0.00000 -0.00001 0.00005 0.00004 -3.08797 D8 -0.96759 0.00000 -0.00001 0.00004 0.00003 -0.96756 D9 1.04772 0.00000 0.00001 0.00003 0.00004 1.04776 D10 0.68157 0.00000 0.00033 0.00108 0.00141 0.68298 D11 -2.68329 0.00000 0.00030 0.00065 0.00096 -2.68233 D12 -1.44022 0.00000 0.00031 0.00108 0.00138 -1.43884 D13 1.47811 0.00000 0.00028 0.00065 0.00093 1.47903 D14 2.81719 0.00001 0.00033 0.00116 0.00148 2.81868 D15 -0.54767 0.00001 0.00030 0.00073 0.00103 -0.54664 D16 -3.12918 0.00000 -0.00014 0.00019 0.00004 -3.12913 D17 -1.02181 0.00000 -0.00012 0.00014 0.00001 -1.02179 D18 1.07433 0.00000 -0.00015 0.00017 0.00002 1.07435 D19 -0.99871 0.00000 -0.00013 0.00019 0.00006 -0.99864 D20 1.10867 0.00000 -0.00011 0.00014 0.00003 1.10870 D21 -3.07838 0.00000 -0.00013 0.00017 0.00003 -3.07835 D22 1.08908 0.00000 -0.00016 0.00012 -0.00004 1.08904 D23 -3.08674 -0.00001 -0.00014 0.00007 -0.00007 -3.08680 D24 -0.99060 0.00000 -0.00016 0.00010 -0.00006 -0.99066 D25 1.39158 0.00000 -0.00012 -0.00092 -0.00104 1.39054 D26 -0.75292 0.00000 -0.00012 -0.00096 -0.00108 -0.75400 D27 -2.82613 0.00000 -0.00009 -0.00090 -0.00099 -2.82712 D28 -0.29803 -0.00002 -0.00001 -0.00087 -0.00089 -0.29892 D29 -2.36497 0.00000 -0.00002 -0.00077 -0.00079 -2.36576 D30 1.80463 0.00000 -0.00004 -0.00081 -0.00086 1.80378 D31 2.61587 -0.00002 -0.00004 -0.00132 -0.00137 2.61451 D32 0.54893 0.00000 -0.00006 -0.00121 -0.00127 0.54766 D33 -1.56465 0.00000 -0.00008 -0.00126 -0.00134 -1.56598 D34 1.35221 0.00000 0.00006 0.00054 0.00060 1.35281 D35 -2.81593 -0.00001 0.00006 0.00044 0.00050 -2.81543 D36 -0.77724 -0.00001 -0.00005 0.00049 0.00044 -0.77680 D37 -2.82076 0.00001 0.00005 0.00052 0.00057 -2.82019 D38 -0.70572 0.00000 0.00005 0.00043 0.00047 -0.70524 D39 1.33297 0.00000 -0.00006 0.00048 0.00042 1.33339 D40 -0.79498 0.00001 0.00005 0.00057 0.00062 -0.79436 D41 1.32007 0.00000 0.00005 0.00047 0.00051 1.32059 D42 -2.92443 0.00000 -0.00006 0.00052 0.00046 -2.92397 D43 1.55378 0.00001 -0.00015 -0.00034 -0.00049 1.55329 D44 -0.61062 -0.00001 -0.00024 -0.00042 -0.00066 -0.61128 D45 -2.63856 0.00002 -0.00022 -0.00034 -0.00055 -2.63911 D46 -1.23111 0.00000 0.00019 0.00053 0.00072 -1.23039 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-6.914693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767400 1.478287 -0.460895 2 1 0 2.099603 1.448724 -1.499508 3 1 0 0.945486 2.192311 -0.380745 4 1 0 2.585633 1.843481 0.158407 5 6 0 1.336171 0.090118 0.021306 6 6 0 0.256930 -0.469907 -0.863602 7 1 0 0.337144 -0.295438 -1.930616 8 1 0 -1.074573 1.295009 -0.677708 9 6 0 -0.722394 -1.466231 -0.348201 10 1 0 -0.331813 -1.896565 0.575127 11 1 0 -0.862189 -2.279669 -1.065104 12 6 0 -2.113992 -0.876498 -0.046787 13 1 0 -2.694997 -0.722728 -0.956242 14 1 0 -2.668197 -1.541251 0.616972 15 6 0 2.541028 -0.856382 0.032210 16 1 0 2.238612 -1.849434 0.362379 17 1 0 2.981984 -0.932444 -0.961282 18 1 0 3.292763 -0.476995 0.725041 19 8 0 0.901553 0.161365 1.374361 20 1 0 0.000610 0.500505 1.401162 21 8 0 -2.037749 0.359856 0.647348 22 8 0 -1.965402 1.411910 -0.308215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090848 0.000000 3 H 1.091695 1.771027 0.000000 4 H 1.089223 1.772213 1.761377 0.000000 5 C 1.531499 2.177502 2.175660 2.157368 0.000000 6 C 2.497829 2.735135 2.791893 3.437895 1.503812 7 H 2.711422 2.516787 2.993505 3.740948 2.226367 8 H 2.856118 3.282435 2.230241 3.794340 2.784254 9 C 3.857714 4.217361 4.020921 4.706791 2.606999 10 H 4.107270 4.626754 4.389088 4.761627 2.652508 11 H 4.626234 4.781405 4.871822 5.512243 3.410127 12 C 4.558695 5.027070 4.346207 5.433862 3.583658 13 H 5.000283 5.291364 4.699125 5.976030 4.226895 14 H 5.473019 6.012600 5.290901 6.266532 4.364762 15 C 2.508452 2.802593 3.465662 2.703179 1.532208 16 H 3.460281 3.789959 4.308145 3.714788 2.166239 17 H 2.745400 2.595812 3.774710 3.019364 2.172513 18 H 2.748873 3.175003 3.722589 2.491128 2.155252 19 O 2.419120 3.369234 2.684598 2.672861 1.422929 20 H 2.746792 3.703887 2.632526 3.167076 1.963706 21 O 4.118040 4.786680 3.648912 4.880150 3.442096 22 O 3.736513 4.236131 3.014558 4.595205 3.571569 6 7 8 9 10 6 C 0.000000 7 H 1.084155 0.000000 8 H 2.218645 2.468247 0.000000 9 C 1.489085 2.235489 2.803043 0.000000 10 H 2.109955 3.047927 3.508196 1.090998 0.000000 11 H 2.137351 2.474810 3.601876 1.093240 1.765906 12 C 2.540427 3.145553 2.488753 1.541162 2.145571 13 H 2.964182 3.213388 2.602810 2.194009 3.050840 14 H 3.449094 4.132110 3.501458 2.173325 2.363618 15 C 2.483736 3.004073 4.266737 3.341639 3.103217 16 H 2.707986 3.359808 4.684709 3.069092 2.579644 17 H 2.765755 2.888004 4.636553 3.792521 3.777742 18 H 3.426385 3.977582 4.917452 4.272226 3.895536 19 O 2.412990 3.383800 3.066140 2.872889 2.528843 20 H 2.477207 3.442024 2.471631 2.729662 2.557105 21 O 2.870022 3.565869 1.886264 2.460868 2.829642 22 O 2.964532 3.293773 0.971477 3.135341 3.794063 11 12 13 14 15 11 H 0.000000 12 C 2.138427 0.000000 13 H 2.407302 1.090102 0.000000 14 H 2.576103 1.090696 1.773613 0.000000 15 C 3.848602 4.655734 5.330185 5.286495 0.000000 16 H 3.440607 4.478747 5.229601 4.923065 1.089321 17 H 4.074735 5.177683 5.680856 5.897973 1.089612 18 H 4.870101 5.476159 6.224176 6.056184 1.090437 19 O 3.875619 3.491465 4.375901 4.026867 2.350544 20 H 3.815267 2.909336 3.784172 3.450544 3.188871 21 O 3.358798 1.419932 2.043396 2.003147 4.777325 22 O 3.926540 2.308079 2.347111 3.173492 5.056575 16 17 18 19 20 16 H 0.000000 17 H 1.773571 0.000000 18 H 1.768148 1.774176 0.000000 19 O 2.618233 3.313584 2.558712 0.000000 20 H 3.407335 4.064859 3.500131 0.963033 0.000000 21 O 4.821767 5.427288 5.396361 3.034377 2.177826 22 O 5.362816 5.513540 5.681891 3.551669 2.760042 21 22 21 O 0.000000 22 O 1.423077 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780405 1.451117 -0.469305 2 1 0 2.113773 1.410302 -1.507163 3 1 0 0.967293 2.175808 -0.395353 4 1 0 2.602175 1.810389 0.148776 5 6 0 1.331265 0.071747 0.021714 6 6 0 0.246488 -0.480926 -0.861045 7 1 0 0.330460 -0.314801 -1.929101 8 1 0 -1.063295 1.301595 -0.689361 9 6 0 -0.745893 -1.461469 -0.340381 10 1 0 -0.362066 -1.890256 0.586492 11 1 0 -0.894693 -2.278020 -1.051913 12 6 0 -2.130518 -0.852474 -0.045221 13 1 0 -2.708207 -0.697769 -0.956628 14 1 0 -2.693923 -1.505731 0.622199 15 6 0 2.524270 -0.889518 0.041014 16 1 0 2.209062 -1.876453 0.377501 17 1 0 2.965738 -0.977865 -0.951234 18 1 0 3.279613 -0.514726 0.732419 19 8 0 0.895535 0.157672 1.373559 20 1 0 -0.001170 0.508129 1.396607 21 8 0 -2.039984 0.387581 0.640544 22 8 0 -1.953159 1.432064 -0.322090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257537 1.1081731 0.9579501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5777094127 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5623340671 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000007 -0.000053 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265885 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005185 -0.000015332 0.000000638 2 1 0.000002048 -0.000003537 -0.000006774 3 1 0.000000580 0.000009746 -0.000002208 4 1 0.000003269 -0.000000299 0.000001765 5 6 -0.000027610 -0.000000210 -0.000002677 6 6 -0.000002333 -0.000019554 -0.000000289 7 1 0.000008306 -0.000008199 0.000002367 8 1 -0.000045343 0.000006361 0.000018125 9 6 0.000006373 0.000030535 -0.000008988 10 1 0.000011144 -0.000012168 0.000004924 11 1 -0.000008585 0.000004911 -0.000000126 12 6 0.000000094 -0.000016127 -0.000004248 13 1 0.000003950 0.000007091 -0.000001737 14 1 -0.000009736 0.000003376 0.000000947 15 6 0.000003554 0.000011399 0.000008283 16 1 -0.000007844 -0.000004417 0.000005832 17 1 0.000002344 -0.000006447 -0.000003524 18 1 0.000001619 -0.000001040 0.000005445 19 8 0.000034047 -0.000015979 0.000015176 20 1 -0.000020246 0.000017469 -0.000010533 21 8 0.000000748 0.000052135 -0.000019145 22 8 0.000038437 -0.000039714 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052135 RMS 0.000015129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052240 RMS 0.000009789 Search for a local minimum. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-6.91D-08 R= 4.01D-01 Trust test= 4.01D-01 RLast= 4.88D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00233 0.00246 0.00416 0.00807 Eigenvalues --- 0.00979 0.01280 0.02093 0.03739 0.04311 Eigenvalues --- 0.04987 0.05401 0.05423 0.05532 0.05591 Eigenvalues --- 0.05631 0.05681 0.05923 0.07314 0.07594 Eigenvalues --- 0.09635 0.11870 0.13687 0.14429 0.15562 Eigenvalues --- 0.15864 0.15998 0.16000 0.16007 0.16071 Eigenvalues --- 0.16188 0.16919 0.17032 0.17545 0.19586 Eigenvalues --- 0.22346 0.23561 0.25334 0.26726 0.28419 Eigenvalues --- 0.29507 0.32271 0.33202 0.33735 0.33835 Eigenvalues --- 0.34019 0.34070 0.34098 0.34134 0.34216 Eigenvalues --- 0.34265 0.34301 0.34671 0.34925 0.38301 Eigenvalues --- 0.40424 0.41810 0.45020 0.51113 0.55415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.72216791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61266 -0.43673 -0.42453 0.24550 0.00310 Iteration 1 RMS(Cart)= 0.00058608 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06140 0.00001 0.00002 -0.00001 0.00001 2.06141 R2 2.06300 0.00001 0.00000 0.00001 0.00001 2.06302 R3 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R4 2.89411 0.00000 -0.00003 0.00003 0.00000 2.89411 R5 2.84179 0.00000 -0.00001 0.00002 0.00002 2.84181 R6 2.89545 0.00000 -0.00005 0.00004 0.00000 2.89545 R7 2.68895 0.00000 -0.00001 0.00000 -0.00001 2.68894 R8 2.04876 0.00000 0.00000 -0.00001 -0.00001 2.04875 R9 2.81396 -0.00002 -0.00004 0.00000 -0.00004 2.81393 R10 1.83583 -0.00005 -0.00004 -0.00004 -0.00008 1.83574 R11 2.06169 0.00001 0.00002 0.00002 0.00003 2.06172 R12 2.06592 0.00000 -0.00001 -0.00001 -0.00003 2.06590 R13 2.91237 0.00001 0.00006 0.00002 0.00008 2.91245 R14 2.05999 0.00000 -0.00001 0.00000 -0.00001 2.05999 R15 2.06112 0.00001 0.00002 -0.00002 0.00000 2.06112 R16 2.68328 0.00001 -0.00002 0.00001 0.00000 2.68328 R17 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R18 2.05907 0.00001 0.00001 0.00000 0.00002 2.05908 R19 2.06063 0.00000 0.00001 -0.00002 0.00000 2.06063 R20 1.81987 0.00002 0.00000 0.00003 0.00004 1.81990 R21 2.68923 -0.00004 0.00003 -0.00011 -0.00008 2.68915 A1 1.89326 0.00000 0.00000 -0.00001 -0.00002 1.89325 A2 1.89828 0.00000 0.00000 0.00000 0.00000 1.89828 A3 1.94010 0.00000 0.00001 -0.00002 -0.00001 1.94009 A4 1.88025 0.00000 0.00003 -0.00004 0.00000 1.88024 A5 1.93664 0.00001 0.00000 0.00005 0.00004 1.93668 A6 1.91389 0.00000 -0.00004 0.00002 -0.00002 1.91388 A7 1.93302 0.00000 0.00002 -0.00001 0.00001 1.93303 A8 1.91851 0.00000 -0.00001 -0.00002 -0.00003 1.91848 A9 1.91773 0.00000 0.00005 -0.00003 0.00002 1.91775 A10 1.91610 0.00000 -0.00001 -0.00003 -0.00004 1.91606 A11 1.93798 0.00001 0.00001 0.00006 0.00007 1.93805 A12 1.83832 0.00000 -0.00007 0.00004 -0.00003 1.83829 A13 2.05569 0.00000 -0.00005 -0.00005 -0.00009 2.05559 A14 2.11471 0.00000 -0.00004 0.00004 0.00000 2.11471 A15 2.09091 0.00000 0.00001 0.00001 0.00002 2.09093 A16 1.89800 -0.00001 -0.00008 0.00002 -0.00006 1.89793 A17 1.93368 -0.00001 -0.00009 -0.00001 -0.00009 1.93358 A18 1.98833 0.00003 0.00015 0.00005 0.00019 1.98852 A19 1.88312 0.00000 0.00002 -0.00002 0.00000 1.88312 A20 1.88460 0.00000 0.00002 0.00006 0.00008 1.88468 A21 1.87288 -0.00002 -0.00002 -0.00010 -0.00012 1.87275 A22 1.95203 -0.00001 -0.00001 -0.00006 -0.00007 1.95197 A23 1.92262 0.00000 -0.00002 0.00003 0.00000 1.92262 A24 1.96092 0.00002 0.00013 0.00005 0.00018 1.96110 A25 1.89956 0.00000 -0.00001 0.00000 -0.00001 1.89955 A26 1.88982 -0.00001 -0.00011 0.00002 -0.00009 1.88973 A27 1.83430 -0.00001 0.00001 -0.00003 -0.00002 1.83428 A28 1.92516 -0.00001 -0.00006 0.00002 -0.00004 1.92512 A29 1.93356 0.00000 -0.00003 0.00005 0.00002 1.93359 A30 1.90890 0.00000 0.00005 -0.00004 0.00001 1.90891 A31 1.90188 0.00000 0.00000 -0.00002 -0.00002 1.90187 A32 1.89229 0.00000 0.00002 -0.00001 0.00001 1.89230 A33 1.90140 0.00000 0.00001 0.00000 0.00001 1.90142 A34 1.90693 -0.00002 -0.00016 0.00004 -0.00012 1.90681 A35 1.89460 -0.00002 -0.00007 -0.00002 -0.00008 1.89452 A36 1.78549 0.00000 -0.00007 0.00005 -0.00003 1.78547 D1 -0.98833 0.00000 0.00015 0.00025 0.00040 -0.98793 D2 1.13207 0.00000 0.00014 0.00019 0.00033 1.13241 D3 -3.13579 0.00000 0.00008 0.00020 0.00029 -3.13550 D4 1.12018 0.00000 0.00015 0.00025 0.00040 1.12058 D5 -3.04260 0.00000 0.00014 0.00019 0.00033 -3.04226 D6 -1.02728 0.00000 0.00008 0.00021 0.00029 -1.02699 D7 -3.08797 0.00000 0.00016 0.00025 0.00041 -3.08755 D8 -0.96756 0.00000 0.00016 0.00019 0.00035 -0.96721 D9 1.04776 0.00000 0.00010 0.00020 0.00030 1.04806 D10 0.68298 0.00000 0.00061 0.00029 0.00091 0.68389 D11 -2.68233 0.00000 0.00023 0.00033 0.00055 -2.68177 D12 -1.43884 0.00000 0.00062 0.00035 0.00097 -1.43787 D13 1.47903 0.00000 0.00023 0.00038 0.00061 1.47965 D14 2.81868 0.00000 0.00070 0.00029 0.00099 2.81967 D15 -0.54664 0.00000 0.00031 0.00032 0.00064 -0.54600 D16 -3.12913 0.00000 0.00017 -0.00039 -0.00022 -3.12935 D17 -1.02179 0.00000 0.00011 -0.00036 -0.00025 -1.02204 D18 1.07435 0.00000 0.00015 -0.00036 -0.00021 1.07413 D19 -0.99864 0.00000 0.00019 -0.00044 -0.00026 -0.99890 D20 1.10870 0.00000 0.00013 -0.00042 -0.00029 1.10841 D21 -3.07835 0.00000 0.00016 -0.00041 -0.00025 -3.07860 D22 1.08904 0.00000 0.00016 -0.00037 -0.00021 1.08883 D23 -3.08680 0.00000 0.00010 -0.00034 -0.00024 -3.08705 D24 -0.99066 0.00000 0.00013 -0.00034 -0.00021 -0.99087 D25 1.39054 0.00000 -0.00066 -0.00033 -0.00098 1.38955 D26 -0.75400 0.00000 -0.00072 -0.00033 -0.00106 -0.75506 D27 -2.82712 -0.00001 -0.00068 -0.00034 -0.00102 -2.82814 D28 -0.29892 -0.00001 -0.00055 -0.00062 -0.00117 -0.30008 D29 -2.36576 0.00000 -0.00048 -0.00060 -0.00107 -2.36683 D30 1.80378 0.00000 -0.00048 -0.00049 -0.00098 1.80280 D31 2.61451 -0.00001 -0.00096 -0.00059 -0.00154 2.61296 D32 0.54766 0.00000 -0.00088 -0.00057 -0.00145 0.54621 D33 -1.56598 0.00000 -0.00089 -0.00047 -0.00135 -1.56734 D34 1.35281 0.00000 0.00049 0.00046 0.00095 1.35376 D35 -2.81543 0.00000 0.00046 0.00043 0.00089 -2.81454 D36 -0.77680 0.00000 0.00054 0.00044 0.00098 -0.77582 D37 -2.82019 0.00000 0.00050 0.00055 0.00106 -2.81913 D38 -0.70524 0.00000 0.00047 0.00053 0.00100 -0.70424 D39 1.33339 0.00001 0.00055 0.00054 0.00109 1.33448 D40 -0.79436 0.00000 0.00052 0.00051 0.00103 -0.79333 D41 1.32059 0.00000 0.00049 0.00049 0.00098 1.32157 D42 -2.92397 0.00000 0.00057 0.00049 0.00107 -2.92290 D43 1.55329 0.00000 -0.00021 -0.00003 -0.00024 1.55305 D44 -0.61128 0.00000 -0.00021 -0.00001 -0.00021 -0.61150 D45 -2.63911 0.00001 -0.00016 0.00001 -0.00015 -2.63927 D46 -1.23039 0.00000 -0.00009 -0.00021 -0.00030 -1.23069 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-3.576875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767106 1.478281 -0.460572 2 1 0 2.099108 1.448994 -1.499260 3 1 0 0.945171 2.192257 -0.380099 4 1 0 2.585439 1.843371 0.158663 5 6 0 1.336086 0.089957 0.021370 6 6 0 0.257103 -0.470187 -0.863793 7 1 0 0.337993 -0.296250 -1.930838 8 1 0 -1.074578 1.294929 -0.678560 9 6 0 -0.722511 -1.466249 -0.348493 10 1 0 -0.331711 -1.897215 0.574469 11 1 0 -0.862881 -2.279251 -1.065756 12 6 0 -2.113889 -0.876254 -0.046366 13 1 0 -2.695450 -0.722851 -0.955524 14 1 0 -2.667719 -1.540704 0.618015 15 6 0 2.541145 -0.856283 0.032241 16 1 0 2.238914 -1.849387 0.362440 17 1 0 2.982081 -0.932302 -0.961272 18 1 0 3.292828 -0.476739 0.725040 19 8 0 0.901361 0.160874 1.374404 20 1 0 0.000653 0.500695 1.401148 21 8 0 -2.037316 0.360424 0.647150 22 8 0 -1.965320 1.411911 -0.309000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.091702 1.771026 0.000000 4 H 1.089225 1.772219 1.761382 0.000000 5 C 1.531499 2.177498 2.175696 2.157357 0.000000 6 C 2.497844 2.734969 2.792132 3.437894 1.503822 7 H 2.711643 2.516676 2.994348 3.740990 2.226311 8 H 2.855924 3.281702 2.230171 3.794398 2.784450 9 C 3.857592 4.217160 4.020799 4.706732 2.606990 10 H 4.107349 4.626699 4.389238 4.761789 2.652606 11 H 4.626244 4.781330 4.871711 5.512361 3.410344 12 C 4.558237 5.026632 4.345686 5.433422 3.583362 13 H 5.000437 5.291536 4.699265 5.976178 4.227087 14 H 5.472229 6.011971 5.290010 6.265671 4.364115 15 C 2.508424 2.802711 3.465653 2.702975 1.532206 16 H 3.460250 3.790091 4.308134 3.714574 2.166214 17 H 2.745501 2.596081 3.774868 3.019261 2.172533 18 H 2.748746 3.175047 3.722413 2.490801 2.155258 19 O 2.419134 3.369242 2.684532 2.673001 1.422925 20 H 2.746276 3.703397 2.631794 3.166649 1.963638 21 O 4.117071 4.785610 3.647750 4.879305 3.441598 22 O 3.736092 4.235289 3.014126 4.595027 3.571552 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 2.218855 2.468888 0.000000 9 C 1.489066 2.235483 2.803034 0.000000 10 H 2.109908 3.047648 3.508806 1.091015 0.000000 11 H 2.137257 2.474422 3.601320 1.093226 1.765908 12 C 2.540606 3.146326 2.488750 1.541203 2.145683 13 H 2.964764 3.214810 2.602955 2.193996 3.050783 14 H 3.449108 4.132751 3.501431 2.173365 2.363458 15 C 2.483706 3.003530 4.266896 3.341925 3.103361 16 H 2.708028 3.359295 4.685044 3.069570 2.579798 17 H 2.765603 2.887182 4.636482 3.792704 3.777668 18 H 3.426377 3.977098 4.917635 4.272535 3.895858 19 O 2.413054 3.383928 3.066770 2.872780 2.529050 20 H 2.477566 3.442535 2.472269 2.730032 2.558092 21 O 2.870056 3.566418 1.886179 2.461047 2.830425 22 O 2.964667 3.294453 0.971432 3.135273 3.794668 11 12 13 14 15 11 H 0.000000 12 C 2.138358 0.000000 13 H 2.406832 1.090099 0.000000 14 H 2.576427 1.090699 1.773606 0.000000 15 C 3.849393 4.655740 5.330611 5.286192 0.000000 16 H 3.441753 4.478951 5.230112 4.922973 1.089326 17 H 4.075405 5.177751 5.681397 5.897843 1.089620 18 H 4.870926 5.476063 6.224496 6.055708 1.090437 19 O 3.875712 3.490839 4.375681 4.025646 2.350511 20 H 3.815679 2.909050 3.784170 3.449756 3.188948 21 O 3.358754 1.419930 2.043328 2.003134 4.777111 22 O 3.925904 2.307975 2.346975 3.173429 5.056617 16 17 18 19 20 16 H 0.000000 17 H 1.773572 0.000000 18 H 1.768156 1.774190 0.000000 19 O 2.618066 3.313580 2.558777 0.000000 20 H 3.407581 4.064901 3.500131 0.963051 0.000000 21 O 4.821875 5.427017 5.396049 3.033899 2.177500 22 O 5.363066 5.513399 5.681932 3.552014 2.760429 21 22 21 O 0.000000 22 O 1.423035 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779854 1.451399 -0.468933 2 1 0 2.112941 1.411001 -1.506902 3 1 0 0.966631 2.175929 -0.394520 4 1 0 2.601729 1.810614 0.149045 5 6 0 1.331146 0.071763 0.021737 6 6 0 0.246623 -0.481094 -0.861234 7 1 0 0.331152 -0.315399 -1.929308 8 1 0 -1.063555 1.301435 -0.689933 9 6 0 -0.745870 -1.461553 -0.340679 10 1 0 -0.361694 -1.891013 0.585759 11 1 0 -0.895192 -2.277616 -1.052639 12 6 0 -2.130328 -0.852506 -0.044633 13 1 0 -2.708676 -0.698149 -0.955678 14 1 0 -2.693211 -1.505595 0.623395 15 6 0 2.524485 -0.889088 0.040810 16 1 0 2.209622 -1.876150 0.377262 17 1 0 2.965860 -0.977241 -0.951505 18 1 0 3.279788 -0.514103 0.732152 19 8 0 0.895410 0.157176 1.373608 20 1 0 -0.001096 0.508189 1.396705 21 8 0 -2.039564 0.387814 0.640620 22 8 0 -1.953316 1.431832 -0.322508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256589 1.1082623 0.9580406 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5835961344 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5682209136 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000016 -0.000045 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265880 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006789 -0.000009391 -0.000003978 2 1 0.000003407 -0.000002971 -0.000003707 3 1 0.000000996 0.000004059 -0.000001974 4 1 0.000002242 0.000001890 0.000000784 5 6 -0.000018098 -0.000001497 0.000005006 6 6 -0.000005798 -0.000003463 0.000004036 7 1 0.000004017 -0.000003709 0.000000958 8 1 -0.000009519 0.000004759 -0.000001232 9 6 0.000005597 0.000012540 -0.000001810 10 1 0.000001351 -0.000003485 0.000003566 11 1 -0.000005233 -0.000002757 0.000001614 12 6 -0.000004618 -0.000013984 -0.000000450 13 1 0.000003907 0.000004504 -0.000003296 14 1 -0.000005653 0.000003327 -0.000000911 15 6 0.000002781 0.000002288 0.000004122 16 1 -0.000005729 -0.000002761 0.000004555 17 1 0.000000179 -0.000003547 0.000001590 18 1 0.000001556 -0.000001884 0.000005658 19 8 0.000015592 -0.000004793 -0.000001242 20 1 -0.000009419 0.000005296 -0.000005711 21 8 0.000003489 0.000028332 -0.000009629 22 8 0.000012164 -0.000012753 0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028332 RMS 0.000006880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013808 RMS 0.000003431 Search for a local minimum. Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= 5.36D-09 DEPred=-3.58D-08 R=-1.50D-01 Trust test=-1.50D-01 RLast= 5.28D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 1 0 1 1 0 0 -1 0 0 Eigenvalues --- 0.00140 0.00235 0.00245 0.00396 0.00725 Eigenvalues --- 0.00988 0.01267 0.02015 0.03764 0.04306 Eigenvalues --- 0.04980 0.05371 0.05423 0.05522 0.05598 Eigenvalues --- 0.05636 0.05676 0.05920 0.07189 0.07591 Eigenvalues --- 0.09663 0.11884 0.13526 0.14443 0.15529 Eigenvalues --- 0.15884 0.15987 0.16001 0.16009 0.16043 Eigenvalues --- 0.16194 0.16734 0.16982 0.17582 0.19554 Eigenvalues --- 0.22373 0.23504 0.25279 0.26681 0.28435 Eigenvalues --- 0.29550 0.32314 0.33145 0.33751 0.33804 Eigenvalues --- 0.34022 0.34066 0.34096 0.34153 0.34231 Eigenvalues --- 0.34271 0.34338 0.34635 0.34910 0.37926 Eigenvalues --- 0.39513 0.42088 0.48875 0.50609 0.53412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.56866227D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12790 -0.08524 -0.07194 -0.03083 0.06010 Iteration 1 RMS(Cart)= 0.00015222 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06141 0.00000 0.00000 0.00000 0.00001 2.06142 R2 2.06302 0.00000 0.00001 0.00001 0.00001 2.06303 R3 2.05834 0.00000 0.00000 0.00001 0.00001 2.05834 R4 2.89411 0.00000 -0.00001 0.00002 0.00002 2.89413 R5 2.84181 0.00000 -0.00001 0.00000 -0.00001 2.84180 R6 2.89545 0.00000 -0.00001 0.00001 0.00000 2.89545 R7 2.68894 -0.00001 0.00000 -0.00002 -0.00002 2.68892 R8 2.04875 0.00000 0.00000 0.00000 0.00000 2.04874 R9 2.81393 -0.00001 -0.00002 0.00000 -0.00002 2.81390 R10 1.83574 -0.00001 -0.00004 0.00001 -0.00003 1.83571 R11 2.06172 0.00000 0.00001 0.00000 0.00002 2.06174 R12 2.06590 0.00000 0.00000 0.00001 0.00001 2.06590 R13 2.91245 0.00000 0.00001 0.00001 0.00001 2.91246 R14 2.05999 0.00000 0.00000 0.00000 0.00000 2.05998 R15 2.06112 0.00000 0.00001 0.00000 0.00000 2.06113 R16 2.68328 0.00001 0.00002 0.00002 0.00004 2.68332 R17 2.05853 0.00000 0.00000 0.00000 0.00001 2.05854 R18 2.05908 0.00000 0.00001 0.00000 0.00001 2.05909 R19 2.06063 0.00000 0.00000 0.00000 0.00001 2.06063 R20 1.81990 0.00001 0.00001 0.00001 0.00002 1.81992 R21 2.68915 -0.00001 -0.00003 -0.00002 -0.00005 2.68910 A1 1.89325 0.00000 -0.00001 0.00000 -0.00001 1.89324 A2 1.89828 0.00000 0.00000 0.00000 0.00000 1.89829 A3 1.94009 0.00000 0.00000 0.00001 0.00001 1.94010 A4 1.88024 0.00000 0.00000 -0.00003 -0.00003 1.88021 A5 1.93668 0.00000 0.00001 0.00000 0.00002 1.93669 A6 1.91388 0.00000 -0.00001 0.00002 0.00001 1.91389 A7 1.93303 0.00000 0.00000 0.00002 0.00002 1.93304 A8 1.91848 0.00000 -0.00001 -0.00001 -0.00002 1.91845 A9 1.91775 0.00000 0.00001 0.00001 0.00002 1.91777 A10 1.91606 0.00000 0.00001 -0.00001 0.00000 1.91606 A11 1.93805 0.00000 0.00002 0.00000 0.00001 1.93807 A12 1.83829 0.00000 -0.00002 -0.00001 -0.00003 1.83826 A13 2.05559 0.00000 0.00000 -0.00002 -0.00002 2.05558 A14 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A15 2.09093 0.00000 0.00001 0.00001 0.00002 2.09095 A16 1.89793 0.00000 -0.00001 0.00001 0.00000 1.89794 A17 1.93358 0.00000 -0.00002 0.00003 0.00001 1.93359 A18 1.98852 -0.00001 0.00003 -0.00002 0.00001 1.98853 A19 1.88312 0.00000 -0.00001 -0.00001 -0.00002 1.88310 A20 1.88468 0.00000 0.00003 0.00001 0.00005 1.88473 A21 1.87275 0.00000 -0.00003 -0.00002 -0.00004 1.87271 A22 1.95197 0.00000 -0.00002 -0.00003 -0.00005 1.95192 A23 1.92262 0.00000 0.00001 0.00003 0.00004 1.92267 A24 1.96110 0.00000 0.00003 -0.00001 0.00002 1.96112 A25 1.89955 0.00000 0.00000 0.00002 0.00001 1.89956 A26 1.88973 0.00000 -0.00004 -0.00001 -0.00005 1.88968 A27 1.83428 0.00000 0.00002 0.00001 0.00003 1.83431 A28 1.92512 0.00000 -0.00002 -0.00001 -0.00003 1.92509 A29 1.93359 0.00000 0.00000 0.00000 0.00000 1.93358 A30 1.90891 0.00000 0.00001 0.00001 0.00002 1.90893 A31 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A32 1.89230 0.00000 0.00000 0.00000 0.00001 1.89230 A33 1.90142 0.00000 0.00001 0.00000 0.00001 1.90143 A34 1.90681 -0.00001 -0.00004 -0.00002 -0.00007 1.90675 A35 1.89452 0.00000 -0.00001 0.00001 0.00000 1.89452 A36 1.78547 0.00001 0.00000 0.00003 0.00004 1.78550 D1 -0.98793 0.00000 0.00005 -0.00004 0.00001 -0.98792 D2 1.13241 0.00000 0.00005 -0.00005 0.00001 1.13241 D3 -3.13550 0.00000 0.00003 -0.00006 -0.00003 -3.13553 D4 1.12058 0.00000 0.00005 -0.00004 0.00002 1.12060 D5 -3.04226 0.00000 0.00005 -0.00004 0.00001 -3.04225 D6 -1.02699 0.00000 0.00003 -0.00005 -0.00002 -1.02701 D7 -3.08755 0.00000 0.00005 -0.00006 -0.00001 -3.08756 D8 -0.96721 0.00000 0.00005 -0.00006 -0.00001 -0.96723 D9 1.04806 0.00000 0.00003 -0.00007 -0.00005 1.04802 D10 0.68389 0.00000 -0.00004 0.00015 0.00011 0.68400 D11 -2.68177 0.00000 0.00001 0.00010 0.00011 -2.68166 D12 -1.43787 0.00000 -0.00003 0.00015 0.00013 -1.43774 D13 1.47965 0.00000 0.00003 0.00011 0.00013 1.47978 D14 2.81967 0.00000 -0.00002 0.00017 0.00015 2.81982 D15 -0.54600 0.00000 0.00003 0.00012 0.00016 -0.54584 D16 -3.12935 0.00000 0.00001 0.00015 0.00016 -3.12920 D17 -1.02204 0.00000 -0.00001 0.00014 0.00013 -1.02191 D18 1.07413 0.00000 0.00001 0.00015 0.00016 1.07429 D19 -0.99890 0.00000 0.00000 0.00016 0.00016 -0.99874 D20 1.10841 0.00000 -0.00001 0.00015 0.00014 1.10855 D21 -3.07860 0.00000 0.00001 0.00015 0.00016 -3.07844 D22 1.08883 0.00000 0.00002 0.00014 0.00016 1.08899 D23 -3.08705 0.00000 0.00000 0.00013 0.00014 -3.08691 D24 -0.99087 0.00000 0.00002 0.00014 0.00016 -0.99071 D25 1.38955 0.00000 -0.00002 0.00001 -0.00001 1.38954 D26 -0.75506 0.00000 -0.00004 -0.00002 -0.00006 -0.75511 D27 -2.82814 0.00000 -0.00004 0.00000 -0.00005 -2.82819 D28 -0.30008 0.00000 -0.00019 -0.00013 -0.00032 -0.30040 D29 -2.36683 0.00000 -0.00016 -0.00014 -0.00030 -2.36713 D30 1.80280 0.00000 -0.00013 -0.00012 -0.00025 1.80255 D31 2.61296 0.00000 -0.00014 -0.00018 -0.00032 2.61265 D32 0.54621 0.00000 -0.00011 -0.00019 -0.00030 0.54591 D33 -1.56734 0.00000 -0.00008 -0.00017 -0.00025 -1.56759 D34 1.35376 0.00000 0.00004 0.00006 0.00010 1.35386 D35 -2.81454 0.00000 0.00003 0.00008 0.00011 -2.81442 D36 -0.77582 0.00000 0.00008 0.00010 0.00019 -0.77563 D37 -2.81913 0.00000 0.00008 0.00007 0.00014 -2.81899 D38 -0.70424 0.00000 0.00007 0.00009 0.00016 -0.70409 D39 1.33448 0.00000 0.00012 0.00011 0.00023 1.33471 D40 -0.79333 0.00000 0.00006 0.00005 0.00012 -0.79321 D41 1.32157 0.00000 0.00006 0.00007 0.00013 1.32170 D42 -2.92290 0.00000 0.00011 0.00010 0.00020 -2.92270 D43 1.55305 0.00000 0.00011 0.00001 0.00012 1.55317 D44 -0.61150 0.00000 0.00014 0.00006 0.00020 -0.61129 D45 -2.63927 0.00000 0.00016 0.00004 0.00020 -2.63907 D46 -1.23069 0.00000 -0.00022 0.00003 -0.00020 -1.23088 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.866434D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5315 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5038 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5322 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4229 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0842 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4891 -DE/DX = 0.0 ! ! R10 R(8,22) 0.9714 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5412 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4199 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0904 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9631 -DE/DX = 0.0 ! ! R21 R(21,22) 1.423 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.475 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7636 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1589 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7299 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9635 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.657 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7542 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.9207 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.8789 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7821 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.0423 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3263 -DE/DX = 0.0 ! ! A13 A(5,6,7) 117.7769 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.1637 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.8017 -DE/DX = 0.0 ! ! A16 A(6,9,10) 108.7437 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.7861 -DE/DX = 0.0 ! ! A18 A(6,9,12) 113.934 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.8947 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.9843 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.3008 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8395 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.1583 -DE/DX = 0.0 ! ! A24 A(9,12,21) 112.3628 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.8359 -DE/DX = 0.0 ! ! A26 A(13,12,21) 108.2735 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.0966 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3014 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7863 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3727 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.969 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4206 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9432 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.2524 -DE/DX = 0.0 ! ! A35 A(12,21,22) 108.5481 -DE/DX = 0.0 ! ! A36 A(8,22,21) 102.2996 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.6043 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.8821 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.651 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 64.2046 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -174.3089 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.8421 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.9037 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.4172 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.0496 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 39.1842 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -153.6543 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -82.3839 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 84.7776 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 161.555 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -31.2835 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) -179.2988 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -58.5588 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 61.5432 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -57.2328 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 63.5072 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -176.3908 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 62.3854 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -176.8747 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -56.7726 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 79.6155 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -43.2616 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -162.0406 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -17.1935 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -135.6096 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 103.2929 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 149.7118 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 31.2957 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -89.8018 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 77.5646 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -161.2611 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -44.451 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -161.5244 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -40.3501 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 76.46 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -45.4542 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 75.7201 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -167.4698 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 88.9833 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -35.0361 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -151.2188 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) -70.5132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767106 1.478281 -0.460572 2 1 0 2.099108 1.448994 -1.499260 3 1 0 0.945171 2.192257 -0.380099 4 1 0 2.585439 1.843371 0.158663 5 6 0 1.336086 0.089957 0.021370 6 6 0 0.257103 -0.470187 -0.863793 7 1 0 0.337993 -0.296250 -1.930838 8 1 0 -1.074578 1.294929 -0.678560 9 6 0 -0.722511 -1.466249 -0.348493 10 1 0 -0.331711 -1.897215 0.574469 11 1 0 -0.862881 -2.279251 -1.065756 12 6 0 -2.113889 -0.876254 -0.046366 13 1 0 -2.695450 -0.722851 -0.955524 14 1 0 -2.667719 -1.540704 0.618015 15 6 0 2.541145 -0.856283 0.032241 16 1 0 2.238914 -1.849387 0.362440 17 1 0 2.982081 -0.932302 -0.961272 18 1 0 3.292828 -0.476739 0.725040 19 8 0 0.901361 0.160874 1.374404 20 1 0 0.000653 0.500695 1.401148 21 8 0 -2.037316 0.360424 0.647150 22 8 0 -1.965320 1.411911 -0.309000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.091702 1.771026 0.000000 4 H 1.089225 1.772219 1.761382 0.000000 5 C 1.531499 2.177498 2.175696 2.157357 0.000000 6 C 2.497844 2.734969 2.792132 3.437894 1.503822 7 H 2.711643 2.516676 2.994348 3.740990 2.226311 8 H 2.855924 3.281702 2.230171 3.794398 2.784450 9 C 3.857592 4.217160 4.020799 4.706732 2.606990 10 H 4.107349 4.626699 4.389238 4.761789 2.652606 11 H 4.626244 4.781330 4.871711 5.512361 3.410344 12 C 4.558237 5.026632 4.345686 5.433422 3.583362 13 H 5.000437 5.291536 4.699265 5.976178 4.227087 14 H 5.472229 6.011971 5.290010 6.265671 4.364115 15 C 2.508424 2.802711 3.465653 2.702975 1.532206 16 H 3.460250 3.790091 4.308134 3.714574 2.166214 17 H 2.745501 2.596081 3.774868 3.019261 2.172533 18 H 2.748746 3.175047 3.722413 2.490801 2.155258 19 O 2.419134 3.369242 2.684532 2.673001 1.422925 20 H 2.746276 3.703397 2.631794 3.166649 1.963638 21 O 4.117071 4.785610 3.647750 4.879305 3.441598 22 O 3.736092 4.235289 3.014126 4.595027 3.571552 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 2.218855 2.468888 0.000000 9 C 1.489066 2.235483 2.803034 0.000000 10 H 2.109908 3.047648 3.508806 1.091015 0.000000 11 H 2.137257 2.474422 3.601320 1.093226 1.765908 12 C 2.540606 3.146326 2.488750 1.541203 2.145683 13 H 2.964764 3.214810 2.602955 2.193996 3.050783 14 H 3.449108 4.132751 3.501431 2.173365 2.363458 15 C 2.483706 3.003530 4.266896 3.341925 3.103361 16 H 2.708028 3.359295 4.685044 3.069570 2.579798 17 H 2.765603 2.887182 4.636482 3.792704 3.777668 18 H 3.426377 3.977098 4.917635 4.272535 3.895858 19 O 2.413054 3.383928 3.066770 2.872780 2.529050 20 H 2.477566 3.442535 2.472269 2.730032 2.558092 21 O 2.870056 3.566418 1.886179 2.461047 2.830425 22 O 2.964667 3.294453 0.971432 3.135273 3.794668 11 12 13 14 15 11 H 0.000000 12 C 2.138358 0.000000 13 H 2.406832 1.090099 0.000000 14 H 2.576427 1.090699 1.773606 0.000000 15 C 3.849393 4.655740 5.330611 5.286192 0.000000 16 H 3.441753 4.478951 5.230112 4.922973 1.089326 17 H 4.075405 5.177751 5.681397 5.897843 1.089620 18 H 4.870926 5.476063 6.224496 6.055708 1.090437 19 O 3.875712 3.490839 4.375681 4.025646 2.350511 20 H 3.815679 2.909050 3.784170 3.449756 3.188948 21 O 3.358754 1.419930 2.043328 2.003134 4.777111 22 O 3.925904 2.307975 2.346975 3.173429 5.056617 16 17 18 19 20 16 H 0.000000 17 H 1.773572 0.000000 18 H 1.768156 1.774190 0.000000 19 O 2.618066 3.313580 2.558777 0.000000 20 H 3.407581 4.064901 3.500131 0.963051 0.000000 21 O 4.821875 5.427017 5.396049 3.033899 2.177500 22 O 5.363066 5.513399 5.681932 3.552014 2.760429 21 22 21 O 0.000000 22 O 1.423035 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779854 1.451399 -0.468933 2 1 0 2.112941 1.411001 -1.506902 3 1 0 0.966631 2.175929 -0.394520 4 1 0 2.601729 1.810614 0.149045 5 6 0 1.331146 0.071763 0.021737 6 6 0 0.246623 -0.481094 -0.861234 7 1 0 0.331152 -0.315399 -1.929308 8 1 0 -1.063555 1.301435 -0.689933 9 6 0 -0.745870 -1.461553 -0.340679 10 1 0 -0.361694 -1.891013 0.585759 11 1 0 -0.895192 -2.277616 -1.052639 12 6 0 -2.130328 -0.852506 -0.044633 13 1 0 -2.708676 -0.698149 -0.955678 14 1 0 -2.693211 -1.505595 0.623395 15 6 0 2.524485 -0.889088 0.040810 16 1 0 2.209622 -1.876150 0.377262 17 1 0 2.965860 -0.977241 -0.951505 18 1 0 3.279788 -0.514103 0.732152 19 8 0 0.895410 0.157176 1.373608 20 1 0 -0.001096 0.508189 1.396705 21 8 0 -2.039564 0.387814 0.640620 22 8 0 -1.953316 1.431832 -0.322508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256589 1.1082623 0.9580406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32440 -19.31515 -19.24657 -10.35489 -10.34833 Alpha occ. eigenvalues -- -10.30970 -10.30118 -10.28064 -10.27852 -1.24604 Alpha occ. eigenvalues -- -1.12811 -1.02286 -0.91744 -0.87227 -0.79762 Alpha occ. eigenvalues -- -0.78446 -0.71341 -0.66820 -0.63961 -0.60353 Alpha occ. eigenvalues -- -0.58006 -0.56938 -0.54809 -0.53002 -0.52467 Alpha occ. eigenvalues -- -0.50433 -0.49293 -0.48003 -0.47425 -0.45635 Alpha occ. eigenvalues -- -0.44167 -0.43798 -0.41339 -0.40383 -0.36988 Alpha occ. eigenvalues -- -0.36635 -0.28976 Alpha virt. eigenvalues -- 0.02571 0.03295 0.03748 0.04079 0.05257 Alpha virt. eigenvalues -- 0.05385 0.05441 0.06004 0.06354 0.07274 Alpha virt. eigenvalues -- 0.07680 0.07908 0.08663 0.09452 0.10086 Alpha virt. eigenvalues -- 0.10822 0.11056 0.11568 0.11897 0.12603 Alpha virt. eigenvalues -- 0.12843 0.12993 0.13389 0.13536 0.14149 Alpha virt. eigenvalues -- 0.14477 0.15000 0.15306 0.15585 0.15910 Alpha virt. eigenvalues -- 0.16298 0.17229 0.17632 0.18273 0.18786 Alpha virt. eigenvalues -- 0.19150 0.19487 0.20067 0.20961 0.21781 Alpha virt. eigenvalues -- 0.22199 0.22951 0.23198 0.23501 0.24026 Alpha virt. eigenvalues -- 0.24301 0.24551 0.24951 0.25192 0.25960 Alpha virt. eigenvalues -- 0.26453 0.26827 0.27529 0.27912 0.28344 Alpha virt. eigenvalues -- 0.28798 0.29370 0.30035 0.30706 0.31176 Alpha virt. eigenvalues -- 0.31214 0.32061 0.32718 0.32942 0.33197 Alpha virt. eigenvalues -- 0.33765 0.34316 0.34957 0.35489 0.35804 Alpha virt. eigenvalues -- 0.36250 0.36512 0.37436 0.37902 0.38078 Alpha virt. eigenvalues -- 0.38475 0.38952 0.39274 0.39544 0.40676 Alpha virt. eigenvalues -- 0.40966 0.41133 0.41464 0.41966 0.42192 Alpha virt. eigenvalues -- 0.42367 0.42740 0.42996 0.43546 0.43678 Alpha virt. eigenvalues -- 0.44581 0.45208 0.45642 0.45961 0.46266 Alpha virt. eigenvalues -- 0.47003 0.47274 0.48045 0.48518 0.49192 Alpha virt. eigenvalues -- 0.49309 0.50145 0.50420 0.50843 0.51290 Alpha virt. eigenvalues -- 0.51941 0.52877 0.53410 0.53667 0.54534 Alpha virt. eigenvalues -- 0.54774 0.54938 0.55172 0.55252 0.56053 Alpha virt. eigenvalues -- 0.56316 0.57076 0.57556 0.58122 0.58645 Alpha virt. eigenvalues -- 0.59120 0.59538 0.59921 0.60299 0.60879 Alpha virt. eigenvalues -- 0.61408 0.62771 0.63198 0.63458 0.63970 Alpha virt. eigenvalues -- 0.65233 0.66136 0.66309 0.66594 0.67532 Alpha virt. eigenvalues -- 0.68184 0.68638 0.69317 0.70663 0.70892 Alpha virt. eigenvalues -- 0.71674 0.72341 0.72996 0.73264 0.73737 Alpha virt. eigenvalues -- 0.75040 0.75819 0.77045 0.77699 0.78390 Alpha virt. eigenvalues -- 0.78528 0.79846 0.80107 0.80490 0.81282 Alpha virt. eigenvalues -- 0.81837 0.82171 0.83197 0.83788 0.84089 Alpha virt. eigenvalues -- 0.84585 0.85549 0.86597 0.86845 0.87049 Alpha virt. eigenvalues -- 0.87484 0.87997 0.88757 0.89789 0.90311 Alpha virt. eigenvalues -- 0.91192 0.91455 0.91587 0.92206 0.92649 Alpha virt. eigenvalues -- 0.93499 0.94581 0.94783 0.95672 0.95811 Alpha virt. eigenvalues -- 0.96557 0.97042 0.97959 0.98249 0.98657 Alpha virt. eigenvalues -- 0.99446 0.99913 1.00419 1.01107 1.01694 Alpha virt. eigenvalues -- 1.02329 1.03385 1.03685 1.04270 1.04876 Alpha virt. eigenvalues -- 1.05137 1.06206 1.06923 1.07320 1.07789 Alpha virt. eigenvalues -- 1.08331 1.08667 1.09945 1.10562 1.11484 Alpha virt. eigenvalues -- 1.11705 1.12199 1.12804 1.13001 1.13437 Alpha virt. eigenvalues -- 1.14618 1.14918 1.16049 1.16478 1.17751 Alpha virt. eigenvalues -- 1.18464 1.18762 1.19428 1.19741 1.20309 Alpha virt. eigenvalues -- 1.21033 1.21684 1.22168 1.24363 1.24984 Alpha virt. eigenvalues -- 1.25074 1.26125 1.27032 1.27383 1.28198 Alpha virt. eigenvalues -- 1.28552 1.29337 1.29656 1.30602 1.31761 Alpha virt. eigenvalues -- 1.32289 1.32995 1.33727 1.34305 1.34945 Alpha virt. eigenvalues -- 1.35789 1.36248 1.36872 1.37970 1.38477 Alpha virt. eigenvalues -- 1.38923 1.39652 1.40752 1.41268 1.42411 Alpha virt. eigenvalues -- 1.43055 1.43224 1.44168 1.45724 1.46009 Alpha virt. eigenvalues -- 1.46587 1.47426 1.48334 1.48521 1.49621 Alpha virt. eigenvalues -- 1.49859 1.50256 1.51744 1.51917 1.52700 Alpha virt. eigenvalues -- 1.53150 1.53802 1.54343 1.55782 1.56078 Alpha virt. eigenvalues -- 1.57102 1.57991 1.58178 1.58994 1.59886 Alpha virt. eigenvalues -- 1.60457 1.61246 1.62085 1.62600 1.62915 Alpha virt. eigenvalues -- 1.63314 1.63914 1.64428 1.64931 1.66153 Alpha virt. eigenvalues -- 1.66784 1.66964 1.67635 1.68571 1.68913 Alpha virt. eigenvalues -- 1.69718 1.70251 1.70490 1.71660 1.72317 Alpha virt. eigenvalues -- 1.72967 1.74409 1.75140 1.75953 1.76814 Alpha virt. eigenvalues -- 1.77736 1.78061 1.78593 1.78840 1.79778 Alpha virt. eigenvalues -- 1.80514 1.81723 1.81932 1.82169 1.83161 Alpha virt. eigenvalues -- 1.85313 1.85596 1.86322 1.87421 1.88151 Alpha virt. eigenvalues -- 1.89667 1.90639 1.90971 1.92316 1.92782 Alpha virt. eigenvalues -- 1.93685 1.94682 1.95098 1.96328 1.97456 Alpha virt. eigenvalues -- 1.98637 1.99978 2.00394 2.00994 2.02023 Alpha virt. eigenvalues -- 2.02829 2.03627 2.05236 2.05445 2.07686 Alpha virt. eigenvalues -- 2.07842 2.08301 2.10548 2.11630 2.11934 Alpha virt. eigenvalues -- 2.12551 2.14026 2.14620 2.14818 2.15746 Alpha virt. eigenvalues -- 2.17629 2.18131 2.18763 2.19249 2.20035 Alpha virt. eigenvalues -- 2.20793 2.21443 2.24037 2.24802 2.25365 Alpha virt. eigenvalues -- 2.25827 2.26411 2.29110 2.29127 2.31015 Alpha virt. eigenvalues -- 2.31754 2.32509 2.34663 2.35333 2.36806 Alpha virt. eigenvalues -- 2.37990 2.38442 2.39966 2.41997 2.42925 Alpha virt. eigenvalues -- 2.44946 2.45376 2.46350 2.48829 2.51107 Alpha virt. eigenvalues -- 2.52015 2.52504 2.57000 2.59310 2.59669 Alpha virt. eigenvalues -- 2.60593 2.63025 2.63515 2.64555 2.65740 Alpha virt. eigenvalues -- 2.69420 2.69908 2.71898 2.73826 2.74975 Alpha virt. eigenvalues -- 2.77087 2.78187 2.78889 2.84292 2.85566 Alpha virt. eigenvalues -- 2.86912 2.88693 2.89209 2.90716 2.94665 Alpha virt. eigenvalues -- 2.96289 2.96972 2.99125 3.01029 3.03212 Alpha virt. eigenvalues -- 3.04135 3.06492 3.08765 3.10329 3.12307 Alpha virt. eigenvalues -- 3.13010 3.14115 3.16490 3.18029 3.19572 Alpha virt. eigenvalues -- 3.21201 3.23059 3.24312 3.26204 3.27393 Alpha virt. eigenvalues -- 3.29213 3.30528 3.33233 3.33729 3.35121 Alpha virt. eigenvalues -- 3.36528 3.37036 3.39738 3.40474 3.41138 Alpha virt. eigenvalues -- 3.44595 3.45846 3.46705 3.47424 3.48413 Alpha virt. eigenvalues -- 3.48919 3.50308 3.51257 3.52095 3.52432 Alpha virt. eigenvalues -- 3.53588 3.54094 3.55611 3.57036 3.58350 Alpha virt. eigenvalues -- 3.59330 3.59695 3.60956 3.62433 3.64134 Alpha virt. eigenvalues -- 3.64275 3.66001 3.66520 3.68347 3.69051 Alpha virt. eigenvalues -- 3.69784 3.71365 3.71751 3.72013 3.73193 Alpha virt. eigenvalues -- 3.74710 3.76367 3.77064 3.77821 3.78656 Alpha virt. eigenvalues -- 3.79510 3.80984 3.81934 3.83292 3.83881 Alpha virt. eigenvalues -- 3.85106 3.86235 3.87374 3.88135 3.89395 Alpha virt. eigenvalues -- 3.90368 3.92629 3.93320 3.95591 3.96892 Alpha virt. eigenvalues -- 3.97897 4.00593 4.00613 4.02379 4.02805 Alpha virt. eigenvalues -- 4.04621 4.06009 4.07292 4.07373 4.08042 Alpha virt. eigenvalues -- 4.09380 4.10106 4.11551 4.12280 4.12993 Alpha virt. eigenvalues -- 4.14251 4.14737 4.16666 4.17502 4.18840 Alpha virt. eigenvalues -- 4.19588 4.20950 4.22395 4.23166 4.24260 Alpha virt. eigenvalues -- 4.24941 4.27058 4.29560 4.30145 4.31112 Alpha virt. eigenvalues -- 4.31310 4.36052 4.36723 4.37768 4.38198 Alpha virt. eigenvalues -- 4.40525 4.41616 4.42903 4.43265 4.44248 Alpha virt. eigenvalues -- 4.45439 4.47105 4.50296 4.50990 4.54071 Alpha virt. eigenvalues -- 4.54218 4.55813 4.56928 4.58424 4.59537 Alpha virt. eigenvalues -- 4.59827 4.62521 4.63845 4.64582 4.65481 Alpha virt. eigenvalues -- 4.66077 4.68459 4.69966 4.70950 4.71205 Alpha virt. eigenvalues -- 4.73453 4.73993 4.75934 4.78788 4.79521 Alpha virt. eigenvalues -- 4.81044 4.82795 4.83970 4.84703 4.87147 Alpha virt. eigenvalues -- 4.87389 4.88886 4.89906 4.91230 4.92545 Alpha virt. eigenvalues -- 4.95900 4.96424 4.97481 4.98323 4.98956 Alpha virt. eigenvalues -- 5.02864 5.03631 5.04909 5.05190 5.07269 Alpha virt. eigenvalues -- 5.09083 5.10124 5.11667 5.12701 5.13504 Alpha virt. eigenvalues -- 5.15939 5.17764 5.17822 5.19341 5.19810 Alpha virt. eigenvalues -- 5.20551 5.22218 5.22996 5.25065 5.26520 Alpha virt. eigenvalues -- 5.27695 5.28934 5.29902 5.31885 5.33279 Alpha virt. eigenvalues -- 5.34288 5.35040 5.39001 5.40283 5.42165 Alpha virt. eigenvalues -- 5.43235 5.44997 5.46695 5.47463 5.48468 Alpha virt. eigenvalues -- 5.51949 5.53580 5.57274 5.58675 5.59229 Alpha virt. eigenvalues -- 5.64448 5.65312 5.68321 5.73340 5.79152 Alpha virt. eigenvalues -- 5.82093 5.84006 5.85789 5.86226 5.88247 Alpha virt. eigenvalues -- 5.90087 5.92048 5.94662 5.95483 5.97642 Alpha virt. eigenvalues -- 6.00304 6.03296 6.05064 6.09677 6.11015 Alpha virt. eigenvalues -- 6.14288 6.17766 6.29284 6.31486 6.40626 Alpha virt. eigenvalues -- 6.43159 6.51924 6.52366 6.54076 6.56593 Alpha virt. eigenvalues -- 6.58300 6.60134 6.61907 6.65581 6.68237 Alpha virt. eigenvalues -- 6.71097 6.73191 6.75160 6.77095 6.82491 Alpha virt. eigenvalues -- 6.83912 6.89195 6.95160 6.96415 7.00311 Alpha virt. eigenvalues -- 7.05237 7.07629 7.07947 7.10232 7.10902 Alpha virt. eigenvalues -- 7.15454 7.20203 7.26178 7.27924 7.28932 Alpha virt. eigenvalues -- 7.40838 7.42402 7.43618 7.56042 7.64561 Alpha virt. eigenvalues -- 7.69314 7.75152 7.83577 8.01888 8.16281 Alpha virt. eigenvalues -- 8.34698 8.40158 14.81903 15.63432 16.94984 Alpha virt. eigenvalues -- 17.01461 17.44353 17.80874 18.12058 18.44616 Alpha virt. eigenvalues -- 19.41700 Beta occ. eigenvalues -- -19.32442 -19.31417 -19.24623 -10.35560 -10.34718 Beta occ. eigenvalues -- -10.30188 -10.29904 -10.28021 -10.27753 -1.24481 Beta occ. eigenvalues -- -1.12675 -1.02101 -0.90437 -0.86876 -0.79528 Beta occ. eigenvalues -- -0.76961 -0.70781 -0.66317 -0.63610 -0.59943 Beta occ. eigenvalues -- -0.57364 -0.56573 -0.54486 -0.52644 -0.51817 Beta occ. eigenvalues -- -0.49999 -0.48951 -0.47609 -0.47267 -0.45421 Beta occ. eigenvalues -- -0.43946 -0.43459 -0.40596 -0.39936 -0.36603 Beta occ. eigenvalues -- -0.36294 Beta virt. eigenvalues -- -0.00992 0.02824 0.03486 0.03922 0.04361 Beta virt. eigenvalues -- 0.05416 0.05574 0.05606 0.06113 0.06481 Beta virt. eigenvalues -- 0.07412 0.07830 0.08107 0.08780 0.09566 Beta virt. eigenvalues -- 0.10206 0.10969 0.11213 0.11736 0.12054 Beta virt. eigenvalues -- 0.12905 0.12981 0.13168 0.13557 0.13811 Beta virt. eigenvalues -- 0.14241 0.14639 0.15183 0.15444 0.15885 Beta virt. eigenvalues -- 0.16040 0.16469 0.17361 0.17762 0.18436 Beta virt. eigenvalues -- 0.18925 0.19315 0.19645 0.20175 0.21122 Beta virt. eigenvalues -- 0.21892 0.22449 0.23175 0.23306 0.23743 Beta virt. eigenvalues -- 0.24147 0.24501 0.24989 0.25192 0.25504 Beta virt. eigenvalues -- 0.26100 0.26629 0.27004 0.27731 0.28108 Beta virt. eigenvalues -- 0.28441 0.29011 0.29507 0.30178 0.30848 Beta virt. eigenvalues -- 0.31316 0.31356 0.32350 0.32809 0.33146 Beta virt. eigenvalues -- 0.33370 0.33868 0.34439 0.35098 0.35700 Beta virt. eigenvalues -- 0.35934 0.36329 0.36724 0.37645 0.38050 Beta virt. eigenvalues -- 0.38161 0.38665 0.39253 0.39427 0.39715 Beta virt. eigenvalues -- 0.40806 0.41119 0.41224 0.41508 0.42084 Beta virt. eigenvalues -- 0.42312 0.42656 0.42910 0.43164 0.43667 Beta virt. eigenvalues -- 0.44009 0.44735 0.45350 0.45815 0.46050 Beta virt. eigenvalues -- 0.46376 0.47094 0.47342 0.48196 0.48641 Beta virt. eigenvalues -- 0.49295 0.49546 0.50283 0.50559 0.50919 Beta virt. eigenvalues -- 0.51604 0.52062 0.52971 0.53541 0.53769 Beta virt. eigenvalues -- 0.54588 0.54850 0.55072 0.55326 0.55411 Beta virt. eigenvalues -- 0.56144 0.56433 0.57152 0.57747 0.58270 Beta virt. eigenvalues -- 0.58767 0.59189 0.59589 0.59936 0.60416 Beta virt. eigenvalues -- 0.60949 0.61539 0.62910 0.63366 0.63575 Beta virt. eigenvalues -- 0.64011 0.65585 0.66172 0.66376 0.66675 Beta virt. eigenvalues -- 0.67574 0.68184 0.68744 0.69488 0.70730 Beta virt. eigenvalues -- 0.71108 0.71735 0.72410 0.73062 0.73296 Beta virt. eigenvalues -- 0.73826 0.75092 0.75913 0.77178 0.77730 Beta virt. eigenvalues -- 0.78483 0.78598 0.79877 0.80141 0.80606 Beta virt. eigenvalues -- 0.81382 0.82139 0.82291 0.83225 0.83892 Beta virt. eigenvalues -- 0.84170 0.84853 0.85583 0.86723 0.86892 Beta virt. eigenvalues -- 0.87103 0.87495 0.88040 0.88821 0.89823 Beta virt. eigenvalues -- 0.90408 0.91271 0.91515 0.91631 0.92281 Beta virt. eigenvalues -- 0.92729 0.93523 0.94680 0.95022 0.95738 Beta virt. eigenvalues -- 0.95836 0.96678 0.97061 0.98033 0.98389 Beta virt. eigenvalues -- 0.98719 0.99491 1.00135 1.00487 1.01130 Beta virt. eigenvalues -- 1.01790 1.02373 1.03506 1.03770 1.04278 Beta virt. eigenvalues -- 1.04952 1.05186 1.06221 1.06954 1.07415 Beta virt. eigenvalues -- 1.07873 1.08428 1.08804 1.09996 1.10634 Beta virt. eigenvalues -- 1.11494 1.11736 1.12319 1.12858 1.13036 Beta virt. eigenvalues -- 1.13599 1.14787 1.14998 1.16137 1.16582 Beta virt. eigenvalues -- 1.17775 1.18535 1.18852 1.19572 1.19770 Beta virt. eigenvalues -- 1.20582 1.21092 1.21761 1.22176 1.24346 Beta virt. eigenvalues -- 1.24964 1.25133 1.26233 1.27069 1.27427 Beta virt. eigenvalues -- 1.28211 1.28613 1.29416 1.29767 1.30806 Beta virt. eigenvalues -- 1.31849 1.32410 1.33036 1.33944 1.34378 Beta virt. eigenvalues -- 1.35059 1.36022 1.36454 1.37015 1.38001 Beta virt. eigenvalues -- 1.38600 1.38991 1.39692 1.40819 1.41438 Beta virt. eigenvalues -- 1.42589 1.43038 1.43343 1.44216 1.45787 Beta virt. eigenvalues -- 1.46043 1.46776 1.47435 1.48374 1.48595 Beta virt. eigenvalues -- 1.49748 1.49982 1.50320 1.51843 1.51988 Beta virt. eigenvalues -- 1.52896 1.53323 1.53903 1.54485 1.55939 Beta virt. eigenvalues -- 1.56180 1.57153 1.58079 1.58338 1.59033 Beta virt. eigenvalues -- 1.59989 1.60500 1.61318 1.62201 1.62633 Beta virt. eigenvalues -- 1.63054 1.63453 1.63980 1.64486 1.65016 Beta virt. eigenvalues -- 1.66185 1.66893 1.67079 1.67707 1.68768 Beta virt. eigenvalues -- 1.68998 1.69915 1.70344 1.70678 1.71889 Beta virt. eigenvalues -- 1.72501 1.73042 1.74497 1.75294 1.76070 Beta virt. eigenvalues -- 1.76920 1.77878 1.78287 1.78660 1.78915 Beta virt. eigenvalues -- 1.79885 1.80907 1.81872 1.82079 1.82753 Beta virt. eigenvalues -- 1.83287 1.85625 1.85699 1.86444 1.87489 Beta virt. eigenvalues -- 1.88247 1.89858 1.90970 1.91075 1.92413 Beta virt. eigenvalues -- 1.92910 1.93820 1.94822 1.95346 1.96641 Beta virt. eigenvalues -- 1.97638 1.98730 2.00201 2.00531 2.01126 Beta virt. eigenvalues -- 2.02167 2.03021 2.03743 2.05362 2.05507 Beta virt. eigenvalues -- 2.07858 2.08180 2.08617 2.10677 2.11855 Beta virt. eigenvalues -- 2.12184 2.12653 2.14171 2.14692 2.14984 Beta virt. eigenvalues -- 2.15913 2.17747 2.18281 2.18892 2.19324 Beta virt. eigenvalues -- 2.20227 2.21066 2.21589 2.24259 2.25127 Beta virt. eigenvalues -- 2.25532 2.26257 2.26759 2.29235 2.29472 Beta virt. eigenvalues -- 2.31309 2.31859 2.32688 2.34828 2.35442 Beta virt. eigenvalues -- 2.36951 2.38205 2.38672 2.40103 2.42185 Beta virt. eigenvalues -- 2.43203 2.45347 2.45507 2.46686 2.48933 Beta virt. eigenvalues -- 2.51364 2.52224 2.52721 2.57312 2.59490 Beta virt. eigenvalues -- 2.59750 2.60690 2.63204 2.63579 2.64675 Beta virt. eigenvalues -- 2.65884 2.69622 2.70270 2.72161 2.73996 Beta virt. eigenvalues -- 2.75204 2.77314 2.78315 2.79096 2.84442 Beta virt. eigenvalues -- 2.85644 2.87121 2.88870 2.89334 2.90932 Beta virt. eigenvalues -- 2.94996 2.96519 2.97091 2.99291 3.01250 Beta virt. eigenvalues -- 3.03451 3.04327 3.06607 3.08981 3.10522 Beta virt. eigenvalues -- 3.12559 3.13125 3.14503 3.16849 3.18193 Beta virt. eigenvalues -- 3.20036 3.21463 3.23181 3.24657 3.26582 Beta virt. eigenvalues -- 3.27626 3.29567 3.30875 3.33500 3.33881 Beta virt. eigenvalues -- 3.35560 3.36933 3.37216 3.40026 3.40729 Beta virt. eigenvalues -- 3.41654 3.44914 3.46235 3.46982 3.47628 Beta virt. eigenvalues -- 3.48949 3.49633 3.50745 3.51635 3.52425 Beta virt. eigenvalues -- 3.52645 3.54052 3.54674 3.56236 3.57428 Beta virt. eigenvalues -- 3.58667 3.59878 3.60587 3.61324 3.63044 Beta virt. eigenvalues -- 3.64355 3.65063 3.66505 3.66968 3.68618 Beta virt. eigenvalues -- 3.69588 3.70174 3.71879 3.72170 3.72731 Beta virt. eigenvalues -- 3.73799 3.75216 3.76580 3.77417 3.78462 Beta virt. eigenvalues -- 3.78988 3.79740 3.81410 3.82548 3.84167 Beta virt. eigenvalues -- 3.84458 3.85229 3.86967 3.88134 3.88491 Beta virt. eigenvalues -- 3.89785 3.90636 3.92814 3.93528 3.95783 Beta virt. eigenvalues -- 3.97183 3.98147 4.00916 4.00982 4.02602 Beta virt. eigenvalues -- 4.03207 4.05158 4.06413 4.07435 4.07560 Beta virt. eigenvalues -- 4.08367 4.09606 4.10448 4.11932 4.12704 Beta virt. eigenvalues -- 4.13248 4.14434 4.15303 4.17129 4.17856 Beta virt. eigenvalues -- 4.19003 4.19834 4.21317 4.22742 4.23497 Beta virt. eigenvalues -- 4.24542 4.25201 4.27439 4.29823 4.30405 Beta virt. eigenvalues -- 4.31452 4.31658 4.36350 4.36925 4.38277 Beta virt. eigenvalues -- 4.38795 4.40798 4.41950 4.43090 4.43433 Beta virt. eigenvalues -- 4.44524 4.45590 4.47275 4.50589 4.51338 Beta virt. eigenvalues -- 4.54334 4.54528 4.56041 4.57133 4.58848 Beta virt. eigenvalues -- 4.59639 4.59963 4.62724 4.64094 4.64756 Beta virt. eigenvalues -- 4.65705 4.66207 4.68670 4.70182 4.71077 Beta virt. eigenvalues -- 4.71549 4.73663 4.74094 4.76351 4.79023 Beta virt. eigenvalues -- 4.79684 4.81384 4.82989 4.84146 4.85003 Beta virt. eigenvalues -- 4.87293 4.87624 4.89125 4.90279 4.91437 Beta virt. eigenvalues -- 4.92716 4.96038 4.96704 4.97773 4.98414 Beta virt. eigenvalues -- 4.99151 5.03215 5.03820 5.05057 5.05396 Beta virt. eigenvalues -- 5.07538 5.09347 5.10319 5.11795 5.12865 Beta virt. eigenvalues -- 5.13768 5.16149 5.17929 5.18047 5.19406 Beta virt. eigenvalues -- 5.19943 5.20752 5.22381 5.23362 5.25210 Beta virt. eigenvalues -- 5.26677 5.27810 5.29063 5.30339 5.32055 Beta virt. eigenvalues -- 5.33377 5.34446 5.35179 5.39159 5.40420 Beta virt. eigenvalues -- 5.42375 5.43474 5.45201 5.46801 5.47644 Beta virt. eigenvalues -- 5.48632 5.52122 5.53755 5.57471 5.58770 Beta virt. eigenvalues -- 5.59367 5.64601 5.65633 5.68502 5.73589 Beta virt. eigenvalues -- 5.79431 5.82292 5.84117 5.85898 5.86433 Beta virt. eigenvalues -- 5.88463 5.90515 5.92129 5.94892 5.95608 Beta virt. eigenvalues -- 5.97769 6.00482 6.03426 6.05190 6.09786 Beta virt. eigenvalues -- 6.11143 6.14420 6.17957 6.29345 6.31629 Beta virt. eigenvalues -- 6.40672 6.43253 6.51988 6.52503 6.54435 Beta virt. eigenvalues -- 6.56664 6.58399 6.60346 6.61973 6.65633 Beta virt. eigenvalues -- 6.68386 6.71174 6.73273 6.75216 6.77151 Beta virt. eigenvalues -- 6.82561 6.83993 6.89252 6.95237 6.96467 Beta virt. eigenvalues -- 7.00423 7.05332 7.07687 7.08147 7.10307 Beta virt. eigenvalues -- 7.10934 7.15532 7.20332 7.26254 7.28076 Beta virt. eigenvalues -- 7.28998 7.40930 7.42542 7.43660 7.56153 Beta virt. eigenvalues -- 7.64683 7.69373 7.75224 7.83691 8.01937 Beta virt. eigenvalues -- 8.16489 8.34754 8.40212 14.81923 15.63540 Beta virt. eigenvalues -- 16.95846 17.01595 17.44452 17.81049 18.12230 Beta virt. eigenvalues -- 18.44809 19.42384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864907 0.407401 0.459881 0.505038 -0.440067 -0.067600 2 H 0.407401 0.378653 -0.002751 0.007779 0.000564 -0.040613 3 H 0.459881 -0.002751 0.413011 -0.020075 -0.088329 -0.044591 4 H 0.505038 0.007779 -0.020075 0.408142 -0.058925 -0.000517 5 C -0.440067 0.000564 -0.088329 -0.058925 5.676190 -0.086479 6 C -0.067600 -0.040613 -0.044591 -0.000517 -0.086479 7.700205 7 H -0.077451 0.004703 -0.014057 -0.002284 -0.012556 -0.168470 8 H -0.012821 -0.002727 -0.014069 -0.000018 0.013862 0.084610 9 C -0.006332 0.016607 0.006608 -0.003049 0.095525 -0.351839 10 H -0.009110 0.001396 -0.000487 -0.001823 -0.024967 -0.027551 11 H 0.009665 0.001017 0.001860 0.000555 0.015160 -0.120576 12 C -0.009265 -0.000371 -0.003329 0.001978 -0.009124 0.040529 13 H -0.001255 0.000038 -0.001193 0.000076 0.003683 -0.016735 14 H -0.000351 -0.000145 0.000110 0.000094 0.000640 0.004138 15 C -0.104386 -0.030609 0.015698 -0.041608 -0.734946 0.054829 16 H 0.020333 -0.000597 0.001380 0.001387 -0.069770 -0.037032 17 H -0.025058 -0.006385 0.000449 -0.002173 -0.034813 -0.009347 18 H -0.053308 -0.005644 -0.000222 -0.014232 -0.096201 0.022718 19 O 0.041719 0.003224 0.009801 -0.005328 -0.570371 -0.062592 20 H 0.026396 -0.002828 0.005594 0.008913 0.070995 -0.061017 21 O 0.005187 -0.000177 0.007490 -0.000742 -0.027006 0.037825 22 O 0.004215 0.000796 -0.002092 0.002742 -0.023325 -0.005474 7 8 9 10 11 12 1 C -0.077451 -0.012821 -0.006332 -0.009110 0.009665 -0.009265 2 H 0.004703 -0.002727 0.016607 0.001396 0.001017 -0.000371 3 H -0.014057 -0.014069 0.006608 -0.000487 0.001860 -0.003329 4 H -0.002284 -0.000018 -0.003049 -0.001823 0.000555 0.001978 5 C -0.012556 0.013862 0.095525 -0.024967 0.015160 -0.009124 6 C -0.168470 0.084610 -0.351839 -0.027551 -0.120576 0.040529 7 H 0.668415 -0.019872 -0.029587 0.003355 -0.023348 0.030391 8 H -0.019872 0.522324 0.019124 -0.003154 0.004586 -0.017403 9 C -0.029587 0.019124 5.932608 0.415999 0.489184 -0.057665 10 H 0.003355 -0.003154 0.415999 0.418151 -0.028602 0.020220 11 H -0.023348 0.004586 0.489184 -0.028602 0.502368 -0.079739 12 C 0.030391 -0.017403 -0.057665 0.020220 -0.079739 5.501387 13 H 0.007293 0.000238 -0.034999 0.011607 -0.016100 0.413993 14 H 0.002488 -0.001632 -0.026416 -0.014307 -0.004306 0.388574 15 C 0.012892 -0.001017 -0.074155 -0.010029 -0.012018 -0.001514 16 H 0.006631 -0.001388 -0.004905 -0.004323 -0.005195 0.004612 17 H 0.002130 0.000706 0.000525 -0.001188 0.000154 -0.001060 18 H 0.001401 0.000459 -0.003699 0.000215 -0.001073 -0.000919 19 O 0.031780 0.000519 0.051509 0.032952 -0.013649 -0.003443 20 H 0.004568 -0.012722 0.014275 -0.001681 0.005880 0.010318 21 O -0.004219 0.037938 0.017368 -0.001680 0.000523 -0.038950 22 O -0.008321 0.054733 -0.013949 0.003591 0.004960 -0.009683 13 14 15 16 17 18 1 C -0.001255 -0.000351 -0.104386 0.020333 -0.025058 -0.053308 2 H 0.000038 -0.000145 -0.030609 -0.000597 -0.006385 -0.005644 3 H -0.001193 0.000110 0.015698 0.001380 0.000449 -0.000222 4 H 0.000076 0.000094 -0.041608 0.001387 -0.002173 -0.014232 5 C 0.003683 0.000640 -0.734946 -0.069770 -0.034813 -0.096201 6 C -0.016735 0.004138 0.054829 -0.037032 -0.009347 0.022718 7 H 0.007293 0.002488 0.012892 0.006631 0.002130 0.001401 8 H 0.000238 -0.001632 -0.001017 -0.001388 0.000706 0.000459 9 C -0.034999 -0.026416 -0.074155 -0.004905 0.000525 -0.003699 10 H 0.011607 -0.014307 -0.010029 -0.004323 -0.001188 0.000215 11 H -0.016100 -0.004306 -0.012018 -0.005195 0.000154 -0.001073 12 C 0.413993 0.388574 -0.001514 0.004612 -0.001060 -0.000919 13 H 0.406348 -0.028681 0.000675 0.000463 -0.000049 0.000019 14 H -0.028681 0.395792 0.002178 0.001174 -0.000032 -0.000151 15 C 0.000675 0.002178 6.915006 0.429753 0.428800 0.507097 16 H 0.000463 0.001174 0.429753 0.374644 -0.001427 0.001266 17 H -0.000049 -0.000032 0.428800 -0.001427 0.347474 0.018130 18 H 0.000019 -0.000151 0.507097 0.001266 0.018130 0.365298 19 O 0.001560 -0.000360 0.027790 0.005584 0.001742 0.026773 20 H -0.000763 0.001213 -0.041949 -0.001108 -0.000262 -0.007377 21 O -0.048334 0.026590 -0.005540 -0.001829 0.000032 0.000045 22 O 0.001751 -0.007610 -0.002349 -0.000040 -0.000286 -0.000141 19 20 21 22 1 C 0.041719 0.026396 0.005187 0.004215 2 H 0.003224 -0.002828 -0.000177 0.000796 3 H 0.009801 0.005594 0.007490 -0.002092 4 H -0.005328 0.008913 -0.000742 0.002742 5 C -0.570371 0.070995 -0.027006 -0.023325 6 C -0.062592 -0.061017 0.037825 -0.005474 7 H 0.031780 0.004568 -0.004219 -0.008321 8 H 0.000519 -0.012722 0.037938 0.054733 9 C 0.051509 0.014275 0.017368 -0.013949 10 H 0.032952 -0.001681 -0.001680 0.003591 11 H -0.013649 0.005880 0.000523 0.004960 12 C -0.003443 0.010318 -0.038950 -0.009683 13 H 0.001560 -0.000763 -0.048334 0.001751 14 H -0.000360 0.001213 0.026590 -0.007610 15 C 0.027790 -0.041949 -0.005540 -0.002349 16 H 0.005584 -0.001108 -0.001829 -0.000040 17 H 0.001742 -0.000262 0.000032 -0.000286 18 H 0.026773 -0.007377 0.000045 -0.000141 19 O 9.342341 0.073097 -0.021603 0.015718 20 H 0.073097 0.683517 -0.004521 0.005195 21 O -0.021603 -0.004521 8.680503 -0.266601 22 O 0.015718 0.005195 -0.266601 8.679839 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.039924 0.006523 0.001109 0.004377 -0.004304 0.006446 2 H 0.006523 0.004632 -0.001464 0.002451 -0.006401 -0.005803 3 H 0.001109 -0.001464 0.001885 -0.000060 0.002353 -0.006074 4 H 0.004377 0.002451 -0.000060 0.003864 -0.006355 0.002233 5 C -0.004304 -0.006401 0.002353 -0.006355 0.042837 -0.188137 6 C 0.006446 -0.005803 -0.006074 0.002233 -0.188137 1.749886 7 H -0.002259 0.001572 0.001367 -0.000822 0.008896 -0.118980 8 H -0.000884 0.000411 0.000490 -0.000188 -0.001474 -0.012711 9 C 0.006633 0.003511 0.000413 0.000691 0.020082 -0.262480 10 H -0.000244 0.000105 0.000066 0.000005 -0.000023 -0.002599 11 H 0.000224 0.000139 -0.000061 0.000064 -0.000688 -0.015606 12 C -0.000361 -0.000165 0.000117 -0.000094 -0.002070 0.013846 13 H -0.000008 0.000004 -0.000050 0.000017 0.000841 0.000384 14 H -0.000089 -0.000007 -0.000006 -0.000010 0.000029 0.000694 15 C -0.017689 -0.005555 0.000648 -0.003774 -0.033170 0.051003 16 H 0.001676 0.000101 0.000147 0.000138 0.014299 -0.028092 17 H 0.001302 -0.000210 0.000106 0.000047 0.001142 -0.008931 18 H -0.003653 -0.000964 -0.000029 -0.001066 -0.010993 0.009555 19 O 0.005056 0.001119 -0.000119 0.001806 0.000150 -0.021735 20 H -0.000540 -0.000079 -0.000063 -0.000088 -0.002788 0.011481 21 O 0.000277 0.000029 -0.000317 0.000033 0.000111 0.003038 22 O -0.000693 -0.000165 0.000496 -0.000003 0.002937 -0.013755 7 8 9 10 11 12 1 C -0.002259 -0.000884 0.006633 -0.000244 0.000224 -0.000361 2 H 0.001572 0.000411 0.003511 0.000105 0.000139 -0.000165 3 H 0.001367 0.000490 0.000413 0.000066 -0.000061 0.000117 4 H -0.000822 -0.000188 0.000691 0.000005 0.000064 -0.000094 5 C 0.008896 -0.001474 0.020082 -0.000023 -0.000688 -0.002070 6 C -0.118980 -0.012711 -0.262480 -0.002599 -0.015606 0.013846 7 H -0.046018 0.003219 0.027069 -0.000428 -0.000437 -0.005555 8 H 0.003219 -0.019521 0.001537 -0.000399 0.000059 -0.001463 9 C 0.027069 0.001537 0.075262 -0.006132 0.029609 -0.007618 10 H -0.000428 -0.000399 -0.006132 0.004033 -0.000088 -0.001650 11 H -0.000437 0.000059 0.029609 -0.000088 0.018091 -0.006553 12 C -0.005555 -0.001463 -0.007618 -0.001650 -0.006553 0.079579 13 H -0.001779 0.000550 -0.000594 0.000411 -0.000650 -0.001660 14 H -0.000248 0.000161 -0.001179 -0.000017 -0.001449 0.001874 15 C -0.000793 0.000651 -0.012793 -0.000276 -0.000999 -0.000113 16 H 0.000814 -0.000002 0.006924 -0.000200 0.000083 0.000125 17 H 0.000760 0.000000 0.002111 -0.000087 -0.000014 0.000126 18 H 0.000172 0.000085 -0.002984 -0.000092 -0.000162 -0.000040 19 O 0.002741 -0.000171 0.012376 0.000104 0.000718 0.000548 20 H -0.000806 0.001654 0.001209 -0.000115 -0.000062 -0.000071 21 O -0.000072 0.000137 0.002295 0.001366 0.000551 -0.006494 22 O -0.000817 0.004916 -0.000703 0.000147 0.000094 0.000912 13 14 15 16 17 18 1 C -0.000008 -0.000089 -0.017689 0.001676 0.001302 -0.003653 2 H 0.000004 -0.000007 -0.005555 0.000101 -0.000210 -0.000964 3 H -0.000050 -0.000006 0.000648 0.000147 0.000106 -0.000029 4 H 0.000017 -0.000010 -0.003774 0.000138 0.000047 -0.001066 5 C 0.000841 0.000029 -0.033170 0.014299 0.001142 -0.010993 6 C 0.000384 0.000694 0.051003 -0.028092 -0.008931 0.009555 7 H -0.001779 -0.000248 -0.000793 0.000814 0.000760 0.000172 8 H 0.000550 0.000161 0.000651 -0.000002 0.000000 0.000085 9 C -0.000594 -0.001179 -0.012793 0.006924 0.002111 -0.002984 10 H 0.000411 -0.000017 -0.000276 -0.000200 -0.000087 -0.000092 11 H -0.000650 -0.001449 -0.000999 0.000083 -0.000014 -0.000162 12 C -0.001660 0.001874 -0.000113 0.000125 0.000126 -0.000040 13 H -0.001124 0.000713 -0.000320 0.000033 -0.000013 -0.000025 14 H 0.000713 -0.002412 0.000072 0.000022 0.000005 -0.000005 15 C -0.000320 0.000072 0.094735 -0.007571 0.000322 0.017698 16 H 0.000033 0.000022 -0.007571 0.005349 0.002459 -0.004287 17 H -0.000013 0.000005 0.000322 0.002459 0.002703 -0.001893 18 H -0.000025 -0.000005 0.017698 -0.004287 -0.001893 0.013398 19 O -0.000373 -0.000136 -0.007454 0.001784 0.000848 -0.002823 20 H -0.000244 -0.000073 -0.000567 -0.000167 -0.000055 0.000143 21 O 0.000725 0.000514 -0.000270 0.000000 -0.000076 0.000032 22 O 0.000348 -0.000214 0.000045 -0.000020 -0.000047 0.000014 19 20 21 22 1 C 0.005056 -0.000540 0.000277 -0.000693 2 H 0.001119 -0.000079 0.000029 -0.000165 3 H -0.000119 -0.000063 -0.000317 0.000496 4 H 0.001806 -0.000088 0.000033 -0.000003 5 C 0.000150 -0.002788 0.000111 0.002937 6 C -0.021735 0.011481 0.003038 -0.013755 7 H 0.002741 -0.000806 -0.000072 -0.000817 8 H -0.000171 0.001654 0.000137 0.004916 9 C 0.012376 0.001209 0.002295 -0.000703 10 H 0.000104 -0.000115 0.001366 0.000147 11 H 0.000718 -0.000062 0.000551 0.000094 12 C 0.000548 -0.000071 -0.006494 0.000912 13 H -0.000373 -0.000244 0.000725 0.000348 14 H -0.000136 -0.000073 0.000514 -0.000214 15 C -0.007454 -0.000567 -0.000270 0.000045 16 H 0.001784 -0.000167 0.000000 -0.000020 17 H 0.000848 -0.000055 -0.000076 -0.000047 18 H -0.002823 0.000143 0.000032 0.000014 19 O 0.022329 0.002011 -0.000527 -0.000877 20 H 0.002011 -0.003808 -0.000421 -0.000116 21 O -0.000527 -0.000421 -0.001777 0.000992 22 O -0.000877 -0.000116 0.000992 0.039363 Mulliken charges and spin densities: 1 2 1 C -1.537740 0.042824 2 H 0.270667 -0.000214 3 H 0.269313 0.000956 4 H 0.214070 0.003267 5 C 2.400260 -0.162725 6 C -0.844421 1.163663 7 H 0.584117 -0.132403 8 H 0.347722 -0.022944 9 C -0.452738 -0.104762 10 H 0.221414 -0.006111 11 H 0.268695 0.022861 12 C -0.179537 0.063219 13 H 0.300367 -0.002814 14 H 0.261002 -0.001760 15 C -1.334598 0.073831 16 H 0.280389 -0.006385 17 H 0.281937 0.000605 18 H 0.239546 0.012081 19 O -0.988763 0.017373 20 H 0.224265 0.006436 21 O -0.392297 0.000147 22 O -0.433670 0.032855 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.783689 0.046833 5 C 2.400260 -0.162725 6 C -0.260305 1.031261 9 C 0.037371 -0.088012 12 C 0.381831 0.058645 15 C -0.532726 0.080132 19 O -0.764498 0.023809 21 O -0.392297 0.000147 22 O -0.085948 0.009911 Electronic spatial extent (au): = 1353.1826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6644 Y= -1.8238 Z= -2.4111 Tot= 3.0953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1604 YY= -55.8310 ZZ= -58.0030 XY= 5.9064 XZ= -1.4558 YZ= -0.5074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 1.5005 ZZ= -0.6715 XY= 5.9064 XZ= -1.4558 YZ= -0.5074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9215 YYY= 1.7896 ZZZ= -1.5324 XYY= -2.5774 XXY= -11.2027 XXZ= -0.6207 XZZ= -7.9925 YZZ= 1.8146 YYZ= 2.5367 XYZ= 0.1418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.2976 YYYY= -444.1920 ZZZZ= -228.3079 XXXY= 26.6332 XXXZ= 7.7704 YYYX= 0.3017 YYYZ= -1.4670 ZZZX= -9.5800 ZZZY= 0.8819 XXYY= -262.6408 XXZZ= -220.7446 YYZZ= -109.0844 XXYZ= -0.2218 YYXZ= 1.1891 ZZXY= -1.3694 N-N= 5.095682209136D+02 E-N=-2.099349534177D+03 KE= 4.592975041559D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02199 24.72424 8.82222 8.24712 2 H(1) -0.00035 -1.57943 -0.56358 -0.52684 3 H(1) -0.00017 -0.74318 -0.26519 -0.24790 4 H(1) 0.00053 2.36815 0.84501 0.78993 5 C(13) -0.02568 -28.87056 -10.30173 -9.63018 6 C(13) 0.03905 43.89845 15.66406 14.64295 7 H(1) -0.01244 -55.58860 -19.83540 -18.54236 8 H(1) -0.00363 -16.24293 -5.79588 -5.41806 9 C(13) -0.02478 -27.85492 -9.93933 -9.29140 10 H(1) 0.00438 19.56836 6.98248 6.52730 11 H(1) 0.01131 50.54484 18.03566 16.85994 12 C(13) 0.04912 55.22570 19.70590 18.42131 13 H(1) -0.00093 -4.17429 -1.48949 -1.39239 14 H(1) 0.00090 4.01572 1.43291 1.33950 15 C(13) 0.04666 52.45423 18.71697 17.49685 16 H(1) -0.00052 -2.32958 -0.83125 -0.77706 17 H(1) 0.00001 0.05538 0.01976 0.01847 18 H(1) 0.00543 24.26713 8.65912 8.09464 19 O(17) 0.00864 -5.23808 -1.86908 -1.74724 20 H(1) -0.00042 -1.86964 -0.66713 -0.62364 21 O(17) 0.00344 -2.08325 -0.74336 -0.69490 22 O(17) 0.00196 -1.18923 -0.42435 -0.39668 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007145 0.007996 -0.015141 2 Atom 0.002455 0.001182 -0.003637 3 Atom -0.003619 0.011142 -0.007523 4 Atom 0.001693 0.000563 -0.002256 5 Atom 0.000686 -0.002784 0.002098 6 Atom 0.042629 0.457134 -0.499763 7 Atom -0.043297 -0.022156 0.065453 8 Atom 0.018220 0.006652 -0.024872 9 Atom -0.001337 0.016068 -0.014731 10 Atom -0.006560 0.003109 0.003452 11 Atom -0.001451 0.007583 -0.006132 12 Atom 0.059376 -0.027256 -0.032121 13 Atom 0.010667 -0.006653 -0.004013 14 Atom 0.003381 -0.001493 -0.001888 15 Atom 0.044233 -0.017782 -0.026451 16 Atom 0.000807 0.003360 -0.004167 17 Atom 0.011282 -0.007957 -0.003325 18 Atom 0.003725 -0.002714 -0.001010 19 Atom -0.012028 -0.035143 0.047172 20 Atom -0.005912 -0.006924 0.012837 21 Atom 0.013573 -0.010553 -0.003019 22 Atom 0.091531 -0.039245 -0.052286 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.024504 -0.005109 -0.004719 2 Atom 0.007618 -0.003698 -0.003021 3 Atom 0.003919 0.001611 0.002276 4 Atom 0.004624 0.002757 0.001826 5 Atom -0.006145 0.014046 -0.003683 6 Atom -0.759572 -0.136161 0.178513 7 Atom -0.034104 -0.013954 -0.016879 8 Atom -0.031153 -0.012915 0.004880 9 Atom 0.004133 -0.006633 -0.005055 10 Atom 0.005679 -0.005050 -0.009966 11 Atom 0.011404 0.001350 0.000959 12 Atom -0.031444 -0.031523 0.009054 13 Atom 0.000430 0.004296 -0.000998 14 Atom 0.003768 -0.005828 -0.004358 15 Atom -0.035641 0.022977 -0.010588 16 Atom -0.006010 0.006664 -0.006482 17 Atom -0.003925 -0.004584 0.002269 18 Atom 0.001179 0.006182 0.002835 19 Atom 0.010737 0.035775 0.024200 20 Atom -0.002615 -0.000103 0.007255 21 Atom -0.003995 -0.020195 0.005946 22 Atom -0.095458 -0.078161 0.038173 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0171 -2.289 -0.817 -0.764 0.7038 -0.6246 0.3383 1 C(13) Bbb -0.0160 -2.150 -0.767 -0.717 -0.1495 0.3353 0.9302 Bcc 0.0331 4.439 1.584 1.481 0.6945 0.7053 -0.1426 Baa -0.0059 -3.160 -1.128 -1.054 0.7107 -0.6234 0.3259 2 H(1) Bbb -0.0051 -2.717 -0.969 -0.906 -0.0156 0.4492 0.8933 Bcc 0.0110 5.877 2.097 1.960 0.7033 0.6400 -0.3095 Baa -0.0081 -4.346 -1.551 -1.450 -0.2939 -0.0529 0.9544 3 H(1) Bbb -0.0043 -2.301 -0.821 -0.767 0.9233 -0.2738 0.2692 Bcc 0.0125 6.647 2.372 2.217 0.2471 0.9603 0.1293 Baa -0.0039 -2.088 -0.745 -0.697 0.6560 -0.4225 -0.6255 4 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.2418 -0.6674 0.7044 Bcc 0.0070 3.710 1.324 1.238 0.7150 0.6133 0.3357 Baa -0.0131 -1.757 -0.627 -0.586 0.7425 0.2161 -0.6340 5 C(13) Bbb -0.0047 -0.629 -0.225 -0.210 0.0574 0.9225 0.3816 Bcc 0.0178 2.387 0.852 0.796 0.6674 -0.3198 0.6726 Baa -0.5375 -72.122 -25.735 -24.057 0.7925 0.6095 -0.0236 6 C(13) Bbb -0.5319 -71.374 -25.468 -23.808 0.1049 -0.0981 0.9896 Bcc 1.0693 143.496 51.203 47.865 -0.6008 0.7867 0.1416 Baa -0.0717 -38.272 -13.656 -12.766 0.7889 0.5950 0.1535 7 H(1) Bbb 0.0026 1.372 0.490 0.458 -0.6098 0.7889 0.0764 Bcc 0.0692 36.900 13.167 12.309 -0.0756 -0.1539 0.9852 Baa -0.0292 -15.594 -5.564 -5.202 0.3827 0.2099 0.8997 8 H(1) Bbb -0.0173 -9.225 -3.292 -3.077 0.5192 0.7566 -0.3974 Bcc 0.0465 24.820 8.856 8.279 0.7641 -0.6193 -0.1806 Baa -0.0178 -2.383 -0.850 -0.795 0.3519 0.0961 0.9311 9 C(13) Bbb -0.0005 -0.071 -0.025 -0.024 0.8976 -0.3168 -0.3065 Bcc 0.0183 2.454 0.876 0.819 0.2655 0.9436 -0.1978 Baa -0.0092 -4.920 -1.756 -1.641 0.9308 -0.3537 0.0928 10 H(1) Bbb -0.0066 -3.520 -1.256 -1.174 0.1750 0.6537 0.7363 Bcc 0.0158 8.440 3.011 2.815 -0.3210 -0.6691 0.6703 Baa -0.0093 -4.967 -1.772 -1.657 0.8194 -0.5427 -0.1844 11 H(1) Bbb -0.0061 -3.274 -1.168 -1.092 0.1130 -0.1625 0.9802 Bcc 0.0154 8.240 2.940 2.749 0.5620 0.8240 0.0718 Baa -0.0420 -5.639 -2.012 -1.881 0.3319 0.1342 0.9337 12 C(13) Bbb -0.0372 -4.993 -1.782 -1.666 0.2363 0.9464 -0.2200 Bcc 0.0792 10.633 3.794 3.547 0.9132 -0.2937 -0.2824 Baa -0.0072 -3.853 -1.375 -1.285 -0.1289 0.8848 0.4478 13 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 -0.2273 -0.4659 0.8551 Bcc 0.0118 6.313 2.253 2.106 0.9653 0.0084 0.2612 Baa -0.0066 -3.505 -1.251 -1.169 0.2981 0.4847 0.8223 14 H(1) Bbb -0.0033 -1.763 -0.629 -0.588 -0.6179 0.7546 -0.2209 Bcc 0.0099 5.267 1.880 1.757 0.7276 0.4423 -0.5244 Baa -0.0340 -4.567 -1.629 -1.523 0.3769 0.9161 0.1370 15 C(13) Bbb -0.0333 -4.464 -1.593 -1.489 -0.2935 -0.0222 0.9557 Bcc 0.0673 9.030 3.222 3.012 0.8785 -0.4005 0.2605 Baa -0.0093 -4.946 -1.765 -1.650 -0.4313 0.2410 0.8694 16 H(1) Bbb -0.0039 -2.078 -0.742 -0.693 0.6926 0.7060 0.1479 Bcc 0.0132 7.024 2.506 2.343 -0.5781 0.6660 -0.4714 Baa -0.0091 -4.864 -1.736 -1.622 0.1210 0.9530 -0.2776 17 H(1) Bbb -0.0044 -2.342 -0.836 -0.781 0.3252 0.2262 0.9182 Bcc 0.0135 7.206 2.571 2.404 0.9379 -0.2014 -0.2826 Baa -0.0062 -3.302 -1.178 -1.101 -0.4212 -0.4833 0.7675 18 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 -0.4513 0.8457 0.2849 Bcc 0.0086 4.576 1.633 1.526 0.7867 0.2263 0.5743 Baa -0.0418 3.024 1.079 1.009 -0.0634 0.9692 -0.2381 19 O(17) Bbb -0.0288 2.087 0.745 0.696 0.9091 -0.0424 -0.4144 Bcc 0.0706 -5.111 -1.824 -1.705 0.4117 0.2428 0.8784 Baa -0.0106 -5.653 -2.017 -1.886 0.4664 0.8456 -0.2597 20 H(1) Bbb -0.0047 -2.485 -0.887 -0.829 0.8835 -0.4309 0.1839 Bcc 0.0153 8.139 2.904 2.715 -0.0436 0.3152 0.9480 Baa -0.0177 1.284 0.458 0.428 0.4602 -0.3999 0.7927 21 O(17) Bbb -0.0105 0.760 0.271 0.254 0.3569 0.9008 0.2473 Bcc 0.0282 -2.044 -0.729 -0.682 0.8129 -0.1691 -0.5572 Baa -0.0908 6.568 2.343 2.191 0.5543 0.7277 0.4040 22 O(17) Bbb -0.0843 6.102 2.177 2.036 0.0852 -0.5325 0.8421 Bcc 0.1751 -12.670 -4.521 -4.226 0.8279 -0.4323 -0.3572 --------------------------------------------------------------------------------- 1\1\GINC-NODE121\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M037\\0,2\C,1.76710573 43,1.4782814863,-0.4605715266\H,2.099108356,1.4489935674,-1.4992602219 \H,0.9451711711,2.1922569166,-0.3800988661\H,2.5854390035,1.8433706077 ,0.1586634753\C,1.3360859622,0.0899573665,0.0213701513\C,0.2571027861, -0.4701865161,-0.8637929846\H,0.3379932642,-0.2962496772,-1.93083802\H ,-1.0745780197,1.2949294994,-0.6785599399\C,-0.7225111012,-1.466248987 7,-0.3484925225\H,-0.3317110593,-1.8972148849,0.5744691674\H,-0.862881 3714,-2.2792511984,-1.0657557628\C,-2.1138889535,-0.8762541966,-0.0463 660512\H,-2.6954503861,-0.7228512778,-0.9555244224\H,-2.6677194149,-1. 5407036805,0.6180153145\C,2.5411447024,-0.8562827383,0.0322409264\H,2. 238914297,-1.8493870618,0.3624399559\H,2.982081185,-0.9323015617,-0.96 12723357\H,3.2928280616,-0.4767385773,0.7250398448\O,0.9013610177,0.16 08743296,1.3744036277\H,0.0006529713,0.5006945619,1.4011477831\O,-2.03 73162019,0.3604244449,0.6471496395\O,-1.9653200043,1.4119105782,-0.309 000232\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0182659\S2=0.755037 \S2-1=0.\S2A=0.75002\RMSD=5.050e-09\RMSF=6.880e-06\Dipole=0.2687549,-0 .707852,-0.9538081\Quadrupole=-0.7269561,1.2282781,-0.5013219,4.375285 7,-1.0477791,-0.3854053\PG=C01 [X(C6H13O3)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 3 days 19 hours 35 minutes 6.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 9 04:09:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-15-b037-avtz.chk" ---- M037 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.7671057343,1.4782814863,-0.4605715266 H,0,2.099108356,1.4489935674,-1.4992602219 H,0,0.9451711711,2.1922569166,-0.3800988661 H,0,2.5854390035,1.8433706077,0.1586634753 C,0,1.3360859622,0.0899573665,0.0213701513 C,0,0.2571027861,-0.4701865161,-0.8637929846 H,0,0.3379932642,-0.2962496772,-1.93083802 H,0,-1.0745780197,1.2949294994,-0.6785599399 C,0,-0.7225111012,-1.4662489877,-0.3484925225 H,0,-0.3317110593,-1.8972148849,0.5744691674 H,0,-0.8628813714,-2.2792511984,-1.0657557628 C,0,-2.1138889535,-0.8762541966,-0.0463660512 H,0,-2.6954503861,-0.7228512778,-0.9555244224 H,0,-2.6677194149,-1.5407036805,0.6180153145 C,0,2.5411447024,-0.8562827383,0.0322409264 H,0,2.238914297,-1.8493870618,0.3624399559 H,0,2.982081185,-0.9323015617,-0.9612723357 H,0,3.2928280616,-0.4767385773,0.7250398448 O,0,0.9013610177,0.1608743296,1.3744036277 H,0,0.0006529713,0.5006945619,1.4011477831 O,0,-2.0373162019,0.3604244449,0.6471496395 O,0,-1.9653200043,1.4119105782,-0.309000232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5315 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5038 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5322 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4891 calculate D2E/DX2 analytically ! ! R10 R(8,22) 0.9714 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5412 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4199 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9631 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.423 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.475 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7636 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1589 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7299 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9635 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.657 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7542 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 109.9207 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.8789 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.7821 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.0423 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3263 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 117.7769 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.1637 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 119.8017 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 108.7437 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.7861 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 113.934 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.8947 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 107.9843 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.3008 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8395 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.1583 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 112.3628 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.8359 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 108.2735 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.0966 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.3014 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.7863 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.3727 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.969 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4206 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.9432 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.2524 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 108.5481 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 102.2996 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -56.6043 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.8821 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.651 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 64.2046 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -174.3089 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.8421 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -176.9037 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.4172 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.0496 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 39.1842 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -153.6543 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -82.3839 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 84.7776 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 161.555 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -31.2835 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) -179.2988 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -58.5588 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 61.5432 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -57.2328 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 63.5072 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -176.3908 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 62.3854 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -176.8747 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -56.7726 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 79.6155 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -43.2616 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -162.0406 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -17.1935 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -135.6096 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 103.2929 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 149.7118 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 31.2957 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -89.8018 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 77.5646 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -161.2611 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -44.451 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -161.5244 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -40.3501 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 76.46 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -45.4542 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 75.7201 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -167.4698 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 88.9833 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -35.0361 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -151.2188 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -70.5132 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767106 1.478281 -0.460572 2 1 0 2.099108 1.448994 -1.499260 3 1 0 0.945171 2.192257 -0.380099 4 1 0 2.585439 1.843371 0.158663 5 6 0 1.336086 0.089957 0.021370 6 6 0 0.257103 -0.470187 -0.863793 7 1 0 0.337993 -0.296250 -1.930838 8 1 0 -1.074578 1.294929 -0.678560 9 6 0 -0.722511 -1.466249 -0.348493 10 1 0 -0.331711 -1.897215 0.574469 11 1 0 -0.862881 -2.279251 -1.065756 12 6 0 -2.113889 -0.876254 -0.046366 13 1 0 -2.695450 -0.722851 -0.955524 14 1 0 -2.667719 -1.540704 0.618015 15 6 0 2.541145 -0.856283 0.032241 16 1 0 2.238914 -1.849387 0.362440 17 1 0 2.982081 -0.932302 -0.961272 18 1 0 3.292828 -0.476739 0.725040 19 8 0 0.901361 0.160874 1.374404 20 1 0 0.000653 0.500695 1.401148 21 8 0 -2.037316 0.360424 0.647150 22 8 0 -1.965320 1.411911 -0.309000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.091702 1.771026 0.000000 4 H 1.089225 1.772219 1.761382 0.000000 5 C 1.531499 2.177498 2.175696 2.157357 0.000000 6 C 2.497844 2.734969 2.792132 3.437894 1.503822 7 H 2.711643 2.516676 2.994348 3.740990 2.226311 8 H 2.855924 3.281702 2.230171 3.794398 2.784450 9 C 3.857592 4.217160 4.020799 4.706732 2.606990 10 H 4.107349 4.626699 4.389238 4.761789 2.652606 11 H 4.626244 4.781330 4.871711 5.512361 3.410344 12 C 4.558237 5.026632 4.345686 5.433422 3.583362 13 H 5.000437 5.291536 4.699265 5.976178 4.227087 14 H 5.472229 6.011971 5.290010 6.265671 4.364115 15 C 2.508424 2.802711 3.465653 2.702975 1.532206 16 H 3.460250 3.790091 4.308134 3.714574 2.166214 17 H 2.745501 2.596081 3.774868 3.019261 2.172533 18 H 2.748746 3.175047 3.722413 2.490801 2.155258 19 O 2.419134 3.369242 2.684532 2.673001 1.422925 20 H 2.746276 3.703397 2.631794 3.166649 1.963638 21 O 4.117071 4.785610 3.647750 4.879305 3.441598 22 O 3.736092 4.235289 3.014126 4.595027 3.571552 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 2.218855 2.468888 0.000000 9 C 1.489066 2.235483 2.803034 0.000000 10 H 2.109908 3.047648 3.508806 1.091015 0.000000 11 H 2.137257 2.474422 3.601320 1.093226 1.765908 12 C 2.540606 3.146326 2.488750 1.541203 2.145683 13 H 2.964764 3.214810 2.602955 2.193996 3.050783 14 H 3.449108 4.132751 3.501431 2.173365 2.363458 15 C 2.483706 3.003530 4.266896 3.341925 3.103361 16 H 2.708028 3.359295 4.685044 3.069570 2.579798 17 H 2.765603 2.887182 4.636482 3.792704 3.777668 18 H 3.426377 3.977098 4.917635 4.272535 3.895858 19 O 2.413054 3.383928 3.066770 2.872780 2.529050 20 H 2.477566 3.442535 2.472269 2.730032 2.558092 21 O 2.870056 3.566418 1.886179 2.461047 2.830425 22 O 2.964667 3.294453 0.971432 3.135273 3.794668 11 12 13 14 15 11 H 0.000000 12 C 2.138358 0.000000 13 H 2.406832 1.090099 0.000000 14 H 2.576427 1.090699 1.773606 0.000000 15 C 3.849393 4.655740 5.330611 5.286192 0.000000 16 H 3.441753 4.478951 5.230112 4.922973 1.089326 17 H 4.075405 5.177751 5.681397 5.897843 1.089620 18 H 4.870926 5.476063 6.224496 6.055708 1.090437 19 O 3.875712 3.490839 4.375681 4.025646 2.350511 20 H 3.815679 2.909050 3.784170 3.449756 3.188948 21 O 3.358754 1.419930 2.043328 2.003134 4.777111 22 O 3.925904 2.307975 2.346975 3.173429 5.056617 16 17 18 19 20 16 H 0.000000 17 H 1.773572 0.000000 18 H 1.768156 1.774190 0.000000 19 O 2.618066 3.313580 2.558777 0.000000 20 H 3.407581 4.064901 3.500131 0.963051 0.000000 21 O 4.821875 5.427017 5.396049 3.033899 2.177500 22 O 5.363066 5.513399 5.681932 3.552014 2.760429 21 22 21 O 0.000000 22 O 1.423035 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779854 1.451399 -0.468933 2 1 0 2.112941 1.411001 -1.506902 3 1 0 0.966631 2.175929 -0.394520 4 1 0 2.601729 1.810614 0.149045 5 6 0 1.331146 0.071763 0.021737 6 6 0 0.246623 -0.481094 -0.861234 7 1 0 0.331152 -0.315399 -1.929308 8 1 0 -1.063555 1.301435 -0.689933 9 6 0 -0.745870 -1.461553 -0.340679 10 1 0 -0.361694 -1.891013 0.585759 11 1 0 -0.895192 -2.277616 -1.052639 12 6 0 -2.130328 -0.852506 -0.044633 13 1 0 -2.708676 -0.698149 -0.955678 14 1 0 -2.693211 -1.505595 0.623395 15 6 0 2.524485 -0.889088 0.040810 16 1 0 2.209622 -1.876150 0.377262 17 1 0 2.965860 -0.977241 -0.951505 18 1 0 3.279788 -0.514103 0.732152 19 8 0 0.895410 0.157176 1.373608 20 1 0 -0.001096 0.508189 1.396705 21 8 0 -2.039564 0.387814 0.640620 22 8 0 -1.953316 1.431832 -0.322508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256589 1.1082623 0.9580406 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5835961344 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5682209136 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-b037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018265880 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14426204D+03 **** Warning!!: The largest beta MO coefficient is 0.14490035D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.80D+01 1.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.01D+00 2.79D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.86D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.26D-03 1.43D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.71D-05 8.21D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.80D-07 8.18D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.35D-09 6.53D-06. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.74D-11 6.14D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.42D-13 4.88D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 7.88D-15 5.38D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.95D-15 3.81D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.39D-15 4.36D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 4.41D-15 6.53D-09. 1 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 528 with 69 vectors. Isotropic polarizability for W= 0.000000 89.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32440 -19.31515 -19.24657 -10.35489 -10.34833 Alpha occ. eigenvalues -- -10.30970 -10.30118 -10.28064 -10.27852 -1.24604 Alpha occ. eigenvalues -- -1.12811 -1.02286 -0.91744 -0.87227 -0.79762 Alpha occ. eigenvalues -- -0.78446 -0.71341 -0.66820 -0.63961 -0.60353 Alpha occ. eigenvalues -- -0.58006 -0.56938 -0.54809 -0.53002 -0.52467 Alpha occ. eigenvalues -- -0.50433 -0.49293 -0.48003 -0.47425 -0.45635 Alpha occ. eigenvalues -- -0.44167 -0.43798 -0.41339 -0.40383 -0.36988 Alpha occ. eigenvalues -- -0.36635 -0.28976 Alpha virt. eigenvalues -- 0.02571 0.03295 0.03748 0.04079 0.05257 Alpha virt. eigenvalues -- 0.05385 0.05441 0.06004 0.06354 0.07274 Alpha virt. eigenvalues -- 0.07680 0.07908 0.08663 0.09452 0.10086 Alpha virt. eigenvalues -- 0.10822 0.11056 0.11568 0.11897 0.12603 Alpha virt. eigenvalues -- 0.12843 0.12993 0.13389 0.13536 0.14149 Alpha virt. eigenvalues -- 0.14477 0.15000 0.15306 0.15585 0.15910 Alpha virt. eigenvalues -- 0.16298 0.17229 0.17632 0.18273 0.18786 Alpha virt. eigenvalues -- 0.19150 0.19487 0.20067 0.20961 0.21781 Alpha virt. eigenvalues -- 0.22199 0.22951 0.23198 0.23501 0.24026 Alpha virt. eigenvalues -- 0.24301 0.24551 0.24951 0.25192 0.25960 Alpha virt. eigenvalues -- 0.26453 0.26827 0.27529 0.27912 0.28344 Alpha virt. eigenvalues -- 0.28798 0.29370 0.30035 0.30706 0.31176 Alpha virt. eigenvalues -- 0.31214 0.32061 0.32718 0.32942 0.33197 Alpha virt. eigenvalues -- 0.33765 0.34316 0.34957 0.35489 0.35804 Alpha virt. eigenvalues -- 0.36250 0.36512 0.37436 0.37902 0.38078 Alpha virt. eigenvalues -- 0.38475 0.38952 0.39274 0.39544 0.40676 Alpha virt. eigenvalues -- 0.40966 0.41133 0.41464 0.41966 0.42192 Alpha virt. eigenvalues -- 0.42367 0.42740 0.42996 0.43546 0.43678 Alpha virt. eigenvalues -- 0.44581 0.45208 0.45642 0.45961 0.46266 Alpha virt. eigenvalues -- 0.47003 0.47274 0.48045 0.48518 0.49192 Alpha virt. eigenvalues -- 0.49309 0.50145 0.50420 0.50843 0.51290 Alpha virt. eigenvalues -- 0.51941 0.52877 0.53410 0.53667 0.54534 Alpha virt. eigenvalues -- 0.54774 0.54938 0.55172 0.55252 0.56053 Alpha virt. eigenvalues -- 0.56316 0.57076 0.57556 0.58122 0.58645 Alpha virt. eigenvalues -- 0.59120 0.59538 0.59921 0.60299 0.60879 Alpha virt. eigenvalues -- 0.61408 0.62771 0.63198 0.63458 0.63970 Alpha virt. eigenvalues -- 0.65233 0.66136 0.66309 0.66594 0.67532 Alpha virt. eigenvalues -- 0.68184 0.68638 0.69317 0.70663 0.70892 Alpha virt. eigenvalues -- 0.71674 0.72341 0.72996 0.73264 0.73737 Alpha virt. eigenvalues -- 0.75040 0.75819 0.77045 0.77699 0.78390 Alpha virt. eigenvalues -- 0.78528 0.79846 0.80107 0.80490 0.81282 Alpha virt. eigenvalues -- 0.81837 0.82171 0.83197 0.83788 0.84089 Alpha virt. eigenvalues -- 0.84585 0.85549 0.86597 0.86845 0.87049 Alpha virt. eigenvalues -- 0.87484 0.87997 0.88757 0.89789 0.90311 Alpha virt. eigenvalues -- 0.91192 0.91455 0.91587 0.92206 0.92649 Alpha virt. eigenvalues -- 0.93499 0.94581 0.94783 0.95672 0.95811 Alpha virt. eigenvalues -- 0.96557 0.97042 0.97959 0.98249 0.98657 Alpha virt. eigenvalues -- 0.99446 0.99913 1.00419 1.01107 1.01694 Alpha virt. eigenvalues -- 1.02329 1.03385 1.03685 1.04270 1.04876 Alpha virt. eigenvalues -- 1.05137 1.06206 1.06923 1.07320 1.07789 Alpha virt. eigenvalues -- 1.08331 1.08667 1.09945 1.10562 1.11484 Alpha virt. eigenvalues -- 1.11705 1.12199 1.12804 1.13001 1.13437 Alpha virt. eigenvalues -- 1.14618 1.14918 1.16049 1.16478 1.17751 Alpha virt. eigenvalues -- 1.18464 1.18762 1.19428 1.19741 1.20309 Alpha virt. eigenvalues -- 1.21033 1.21684 1.22168 1.24363 1.24984 Alpha virt. eigenvalues -- 1.25074 1.26125 1.27032 1.27383 1.28198 Alpha virt. eigenvalues -- 1.28552 1.29337 1.29656 1.30602 1.31761 Alpha virt. eigenvalues -- 1.32289 1.32995 1.33727 1.34305 1.34945 Alpha virt. eigenvalues -- 1.35789 1.36248 1.36872 1.37970 1.38477 Alpha virt. eigenvalues -- 1.38923 1.39652 1.40752 1.41268 1.42411 Alpha virt. eigenvalues -- 1.43055 1.43224 1.44168 1.45724 1.46009 Alpha virt. eigenvalues -- 1.46587 1.47426 1.48334 1.48521 1.49621 Alpha virt. eigenvalues -- 1.49859 1.50256 1.51744 1.51917 1.52700 Alpha virt. eigenvalues -- 1.53150 1.53802 1.54343 1.55782 1.56078 Alpha virt. eigenvalues -- 1.57102 1.57991 1.58178 1.58994 1.59886 Alpha virt. eigenvalues -- 1.60457 1.61246 1.62085 1.62600 1.62915 Alpha virt. eigenvalues -- 1.63314 1.63914 1.64428 1.64931 1.66153 Alpha virt. eigenvalues -- 1.66784 1.66964 1.67635 1.68571 1.68913 Alpha virt. eigenvalues -- 1.69718 1.70251 1.70490 1.71660 1.72317 Alpha virt. eigenvalues -- 1.72967 1.74409 1.75140 1.75953 1.76814 Alpha virt. eigenvalues -- 1.77736 1.78061 1.78593 1.78840 1.79778 Alpha virt. eigenvalues -- 1.80514 1.81723 1.81932 1.82169 1.83161 Alpha virt. eigenvalues -- 1.85313 1.85596 1.86322 1.87421 1.88151 Alpha virt. eigenvalues -- 1.89667 1.90639 1.90971 1.92316 1.92782 Alpha virt. eigenvalues -- 1.93685 1.94682 1.95098 1.96328 1.97456 Alpha virt. eigenvalues -- 1.98637 1.99978 2.00394 2.00994 2.02023 Alpha virt. eigenvalues -- 2.02829 2.03627 2.05236 2.05445 2.07686 Alpha virt. eigenvalues -- 2.07842 2.08301 2.10548 2.11630 2.11934 Alpha virt. eigenvalues -- 2.12551 2.14026 2.14620 2.14818 2.15746 Alpha virt. eigenvalues -- 2.17629 2.18131 2.18763 2.19249 2.20035 Alpha virt. eigenvalues -- 2.20793 2.21443 2.24037 2.24802 2.25365 Alpha virt. eigenvalues -- 2.25827 2.26411 2.29110 2.29127 2.31015 Alpha virt. eigenvalues -- 2.31754 2.32509 2.34663 2.35333 2.36806 Alpha virt. eigenvalues -- 2.37990 2.38442 2.39966 2.41997 2.42925 Alpha virt. eigenvalues -- 2.44946 2.45376 2.46350 2.48829 2.51107 Alpha virt. eigenvalues -- 2.52015 2.52504 2.57000 2.59310 2.59669 Alpha virt. eigenvalues -- 2.60593 2.63025 2.63515 2.64555 2.65740 Alpha virt. eigenvalues -- 2.69420 2.69908 2.71898 2.73826 2.74975 Alpha virt. eigenvalues -- 2.77087 2.78187 2.78889 2.84292 2.85566 Alpha virt. eigenvalues -- 2.86912 2.88693 2.89209 2.90716 2.94665 Alpha virt. eigenvalues -- 2.96289 2.96972 2.99125 3.01029 3.03212 Alpha virt. eigenvalues -- 3.04135 3.06492 3.08765 3.10329 3.12307 Alpha virt. eigenvalues -- 3.13010 3.14115 3.16490 3.18029 3.19572 Alpha virt. eigenvalues -- 3.21201 3.23059 3.24312 3.26204 3.27393 Alpha virt. eigenvalues -- 3.29213 3.30528 3.33233 3.33729 3.35121 Alpha virt. eigenvalues -- 3.36528 3.37036 3.39738 3.40474 3.41138 Alpha virt. eigenvalues -- 3.44595 3.45846 3.46705 3.47424 3.48413 Alpha virt. eigenvalues -- 3.48919 3.50308 3.51257 3.52095 3.52432 Alpha virt. eigenvalues -- 3.53588 3.54094 3.55611 3.57036 3.58350 Alpha virt. eigenvalues -- 3.59330 3.59695 3.60956 3.62433 3.64134 Alpha virt. eigenvalues -- 3.64275 3.66001 3.66520 3.68347 3.69051 Alpha virt. eigenvalues -- 3.69784 3.71365 3.71751 3.72013 3.73193 Alpha virt. eigenvalues -- 3.74710 3.76367 3.77064 3.77821 3.78656 Alpha virt. eigenvalues -- 3.79510 3.80984 3.81934 3.83292 3.83881 Alpha virt. eigenvalues -- 3.85106 3.86235 3.87374 3.88135 3.89395 Alpha virt. eigenvalues -- 3.90368 3.92629 3.93320 3.95591 3.96892 Alpha virt. eigenvalues -- 3.97897 4.00593 4.00613 4.02379 4.02805 Alpha virt. eigenvalues -- 4.04621 4.06009 4.07292 4.07373 4.08042 Alpha virt. eigenvalues -- 4.09380 4.10106 4.11551 4.12280 4.12993 Alpha virt. eigenvalues -- 4.14251 4.14737 4.16666 4.17502 4.18840 Alpha virt. eigenvalues -- 4.19588 4.20950 4.22395 4.23166 4.24260 Alpha virt. eigenvalues -- 4.24941 4.27058 4.29560 4.30145 4.31112 Alpha virt. eigenvalues -- 4.31310 4.36052 4.36723 4.37768 4.38198 Alpha virt. eigenvalues -- 4.40526 4.41616 4.42903 4.43265 4.44248 Alpha virt. eigenvalues -- 4.45439 4.47105 4.50296 4.50990 4.54071 Alpha virt. eigenvalues -- 4.54218 4.55813 4.56928 4.58424 4.59537 Alpha virt. eigenvalues -- 4.59827 4.62521 4.63845 4.64582 4.65481 Alpha virt. eigenvalues -- 4.66077 4.68459 4.69966 4.70950 4.71205 Alpha virt. eigenvalues -- 4.73453 4.73993 4.75934 4.78788 4.79521 Alpha virt. eigenvalues -- 4.81044 4.82795 4.83970 4.84703 4.87147 Alpha virt. eigenvalues -- 4.87389 4.88886 4.89906 4.91230 4.92545 Alpha virt. eigenvalues -- 4.95900 4.96424 4.97481 4.98323 4.98956 Alpha virt. eigenvalues -- 5.02864 5.03631 5.04909 5.05190 5.07269 Alpha virt. eigenvalues -- 5.09083 5.10124 5.11667 5.12701 5.13504 Alpha virt. eigenvalues -- 5.15939 5.17764 5.17822 5.19341 5.19810 Alpha virt. eigenvalues -- 5.20551 5.22218 5.22996 5.25065 5.26520 Alpha virt. eigenvalues -- 5.27695 5.28934 5.29902 5.31885 5.33279 Alpha virt. eigenvalues -- 5.34288 5.35040 5.39001 5.40283 5.42165 Alpha virt. eigenvalues -- 5.43235 5.44997 5.46695 5.47463 5.48468 Alpha virt. eigenvalues -- 5.51949 5.53580 5.57274 5.58675 5.59229 Alpha virt. eigenvalues -- 5.64448 5.65312 5.68321 5.73340 5.79152 Alpha virt. eigenvalues -- 5.82093 5.84006 5.85789 5.86226 5.88247 Alpha virt. eigenvalues -- 5.90087 5.92048 5.94662 5.95483 5.97642 Alpha virt. eigenvalues -- 6.00304 6.03296 6.05064 6.09677 6.11015 Alpha virt. eigenvalues -- 6.14288 6.17766 6.29284 6.31486 6.40626 Alpha virt. eigenvalues -- 6.43159 6.51924 6.52366 6.54076 6.56593 Alpha virt. eigenvalues -- 6.58300 6.60134 6.61907 6.65581 6.68237 Alpha virt. eigenvalues -- 6.71097 6.73191 6.75160 6.77095 6.82491 Alpha virt. eigenvalues -- 6.83912 6.89195 6.95160 6.96415 7.00311 Alpha virt. eigenvalues -- 7.05237 7.07629 7.07947 7.10232 7.10902 Alpha virt. eigenvalues -- 7.15454 7.20203 7.26178 7.27924 7.28932 Alpha virt. eigenvalues -- 7.40838 7.42402 7.43618 7.56042 7.64561 Alpha virt. eigenvalues -- 7.69314 7.75152 7.83577 8.01888 8.16281 Alpha virt. eigenvalues -- 8.34698 8.40158 14.81903 15.63432 16.94984 Alpha virt. eigenvalues -- 17.01461 17.44353 17.80874 18.12058 18.44616 Alpha virt. eigenvalues -- 19.41700 Beta occ. eigenvalues -- -19.32442 -19.31417 -19.24623 -10.35560 -10.34717 Beta occ. eigenvalues -- -10.30188 -10.29904 -10.28021 -10.27753 -1.24481 Beta occ. eigenvalues -- -1.12675 -1.02101 -0.90437 -0.86876 -0.79528 Beta occ. eigenvalues -- -0.76961 -0.70781 -0.66317 -0.63610 -0.59943 Beta occ. eigenvalues -- -0.57364 -0.56573 -0.54486 -0.52644 -0.51817 Beta occ. eigenvalues -- -0.49999 -0.48951 -0.47609 -0.47267 -0.45421 Beta occ. eigenvalues -- -0.43946 -0.43459 -0.40596 -0.39936 -0.36603 Beta occ. eigenvalues -- -0.36294 Beta virt. eigenvalues -- -0.00992 0.02824 0.03486 0.03922 0.04361 Beta virt. eigenvalues -- 0.05416 0.05574 0.05606 0.06113 0.06481 Beta virt. eigenvalues -- 0.07412 0.07830 0.08107 0.08780 0.09566 Beta virt. eigenvalues -- 0.10206 0.10969 0.11213 0.11736 0.12054 Beta virt. eigenvalues -- 0.12905 0.12981 0.13168 0.13557 0.13811 Beta virt. eigenvalues -- 0.14241 0.14639 0.15183 0.15444 0.15885 Beta virt. eigenvalues -- 0.16040 0.16469 0.17361 0.17762 0.18436 Beta virt. eigenvalues -- 0.18925 0.19315 0.19645 0.20175 0.21122 Beta virt. eigenvalues -- 0.21892 0.22449 0.23175 0.23306 0.23743 Beta virt. eigenvalues -- 0.24147 0.24501 0.24989 0.25192 0.25504 Beta virt. eigenvalues -- 0.26100 0.26629 0.27004 0.27731 0.28108 Beta virt. eigenvalues -- 0.28441 0.29011 0.29507 0.30178 0.30848 Beta virt. eigenvalues -- 0.31316 0.31356 0.32350 0.32809 0.33146 Beta virt. eigenvalues -- 0.33370 0.33868 0.34439 0.35098 0.35700 Beta virt. eigenvalues -- 0.35934 0.36329 0.36724 0.37645 0.38050 Beta virt. eigenvalues -- 0.38161 0.38665 0.39253 0.39427 0.39715 Beta virt. eigenvalues -- 0.40806 0.41119 0.41224 0.41508 0.42084 Beta virt. eigenvalues -- 0.42312 0.42656 0.42910 0.43164 0.43667 Beta virt. eigenvalues -- 0.44009 0.44735 0.45350 0.45815 0.46050 Beta virt. eigenvalues -- 0.46376 0.47094 0.47342 0.48196 0.48641 Beta virt. eigenvalues -- 0.49295 0.49546 0.50283 0.50559 0.50919 Beta virt. eigenvalues -- 0.51604 0.52062 0.52971 0.53541 0.53769 Beta virt. eigenvalues -- 0.54588 0.54850 0.55072 0.55326 0.55411 Beta virt. eigenvalues -- 0.56144 0.56433 0.57152 0.57747 0.58270 Beta virt. eigenvalues -- 0.58767 0.59189 0.59589 0.59936 0.60416 Beta virt. eigenvalues -- 0.60949 0.61539 0.62910 0.63366 0.63575 Beta virt. eigenvalues -- 0.64011 0.65585 0.66172 0.66376 0.66675 Beta virt. eigenvalues -- 0.67574 0.68184 0.68744 0.69488 0.70730 Beta virt. eigenvalues -- 0.71108 0.71735 0.72410 0.73062 0.73296 Beta virt. eigenvalues -- 0.73826 0.75092 0.75913 0.77178 0.77730 Beta virt. eigenvalues -- 0.78483 0.78598 0.79877 0.80141 0.80606 Beta virt. eigenvalues -- 0.81382 0.82139 0.82291 0.83225 0.83892 Beta virt. eigenvalues -- 0.84170 0.84853 0.85583 0.86723 0.86892 Beta virt. eigenvalues -- 0.87103 0.87495 0.88040 0.88821 0.89823 Beta virt. eigenvalues -- 0.90408 0.91271 0.91515 0.91631 0.92281 Beta virt. eigenvalues -- 0.92729 0.93523 0.94680 0.95022 0.95738 Beta virt. eigenvalues -- 0.95836 0.96678 0.97061 0.98033 0.98389 Beta virt. eigenvalues -- 0.98719 0.99491 1.00135 1.00487 1.01130 Beta virt. eigenvalues -- 1.01790 1.02373 1.03506 1.03770 1.04278 Beta virt. eigenvalues -- 1.04952 1.05186 1.06221 1.06954 1.07415 Beta virt. eigenvalues -- 1.07873 1.08428 1.08804 1.09996 1.10634 Beta virt. eigenvalues -- 1.11494 1.11736 1.12319 1.12858 1.13036 Beta virt. eigenvalues -- 1.13599 1.14787 1.14998 1.16137 1.16582 Beta virt. eigenvalues -- 1.17775 1.18535 1.18852 1.19572 1.19770 Beta virt. eigenvalues -- 1.20582 1.21092 1.21761 1.22176 1.24346 Beta virt. eigenvalues -- 1.24964 1.25133 1.26233 1.27069 1.27427 Beta virt. eigenvalues -- 1.28211 1.28613 1.29416 1.29767 1.30806 Beta virt. eigenvalues -- 1.31849 1.32410 1.33036 1.33944 1.34378 Beta virt. eigenvalues -- 1.35059 1.36022 1.36454 1.37015 1.38001 Beta virt. eigenvalues -- 1.38600 1.38991 1.39692 1.40819 1.41438 Beta virt. eigenvalues -- 1.42589 1.43038 1.43343 1.44216 1.45787 Beta virt. eigenvalues -- 1.46043 1.46776 1.47435 1.48374 1.48595 Beta virt. eigenvalues -- 1.49748 1.49982 1.50320 1.51843 1.51988 Beta virt. eigenvalues -- 1.52896 1.53323 1.53903 1.54485 1.55939 Beta virt. eigenvalues -- 1.56180 1.57153 1.58079 1.58338 1.59033 Beta virt. eigenvalues -- 1.59989 1.60500 1.61318 1.62201 1.62633 Beta virt. eigenvalues -- 1.63054 1.63453 1.63980 1.64486 1.65016 Beta virt. eigenvalues -- 1.66185 1.66893 1.67079 1.67707 1.68768 Beta virt. eigenvalues -- 1.68998 1.69915 1.70344 1.70678 1.71889 Beta virt. eigenvalues -- 1.72501 1.73042 1.74497 1.75294 1.76070 Beta virt. eigenvalues -- 1.76920 1.77878 1.78287 1.78660 1.78915 Beta virt. eigenvalues -- 1.79885 1.80907 1.81872 1.82079 1.82753 Beta virt. eigenvalues -- 1.83287 1.85625 1.85699 1.86444 1.87489 Beta virt. eigenvalues -- 1.88247 1.89858 1.90970 1.91075 1.92413 Beta virt. eigenvalues -- 1.92910 1.93820 1.94822 1.95346 1.96641 Beta virt. eigenvalues -- 1.97638 1.98730 2.00201 2.00531 2.01126 Beta virt. eigenvalues -- 2.02167 2.03021 2.03743 2.05362 2.05507 Beta virt. eigenvalues -- 2.07858 2.08180 2.08617 2.10677 2.11855 Beta virt. eigenvalues -- 2.12184 2.12653 2.14171 2.14692 2.14984 Beta virt. eigenvalues -- 2.15913 2.17747 2.18281 2.18892 2.19324 Beta virt. eigenvalues -- 2.20227 2.21066 2.21589 2.24259 2.25127 Beta virt. eigenvalues -- 2.25532 2.26257 2.26759 2.29235 2.29472 Beta virt. eigenvalues -- 2.31309 2.31859 2.32688 2.34828 2.35442 Beta virt. eigenvalues -- 2.36951 2.38205 2.38672 2.40103 2.42185 Beta virt. eigenvalues -- 2.43203 2.45347 2.45507 2.46686 2.48933 Beta virt. eigenvalues -- 2.51364 2.52224 2.52721 2.57312 2.59490 Beta virt. eigenvalues -- 2.59750 2.60690 2.63204 2.63579 2.64675 Beta virt. eigenvalues -- 2.65884 2.69622 2.70270 2.72161 2.73996 Beta virt. eigenvalues -- 2.75204 2.77314 2.78315 2.79096 2.84442 Beta virt. eigenvalues -- 2.85644 2.87121 2.88870 2.89334 2.90932 Beta virt. eigenvalues -- 2.94996 2.96519 2.97091 2.99291 3.01250 Beta virt. eigenvalues -- 3.03451 3.04327 3.06607 3.08981 3.10522 Beta virt. eigenvalues -- 3.12559 3.13125 3.14503 3.16849 3.18193 Beta virt. eigenvalues -- 3.20036 3.21463 3.23181 3.24657 3.26582 Beta virt. eigenvalues -- 3.27626 3.29567 3.30875 3.33500 3.33881 Beta virt. eigenvalues -- 3.35560 3.36933 3.37216 3.40026 3.40729 Beta virt. eigenvalues -- 3.41654 3.44914 3.46235 3.46982 3.47628 Beta virt. eigenvalues -- 3.48949 3.49633 3.50745 3.51635 3.52425 Beta virt. eigenvalues -- 3.52645 3.54052 3.54674 3.56236 3.57428 Beta virt. eigenvalues -- 3.58667 3.59878 3.60587 3.61324 3.63044 Beta virt. eigenvalues -- 3.64355 3.65063 3.66505 3.66968 3.68618 Beta virt. eigenvalues -- 3.69588 3.70174 3.71879 3.72170 3.72731 Beta virt. eigenvalues -- 3.73799 3.75216 3.76580 3.77417 3.78462 Beta virt. eigenvalues -- 3.78988 3.79740 3.81410 3.82548 3.84167 Beta virt. eigenvalues -- 3.84458 3.85229 3.86967 3.88134 3.88491 Beta virt. eigenvalues -- 3.89785 3.90636 3.92814 3.93528 3.95783 Beta virt. eigenvalues -- 3.97183 3.98147 4.00916 4.00982 4.02602 Beta virt. eigenvalues -- 4.03207 4.05158 4.06413 4.07435 4.07560 Beta virt. eigenvalues -- 4.08367 4.09606 4.10448 4.11932 4.12704 Beta virt. eigenvalues -- 4.13248 4.14434 4.15303 4.17129 4.17856 Beta virt. eigenvalues -- 4.19003 4.19834 4.21317 4.22742 4.23497 Beta virt. eigenvalues -- 4.24542 4.25201 4.27439 4.29823 4.30405 Beta virt. eigenvalues -- 4.31452 4.31658 4.36350 4.36925 4.38277 Beta virt. eigenvalues -- 4.38795 4.40798 4.41950 4.43090 4.43433 Beta virt. eigenvalues -- 4.44524 4.45590 4.47275 4.50589 4.51338 Beta virt. eigenvalues -- 4.54334 4.54528 4.56041 4.57133 4.58848 Beta virt. eigenvalues -- 4.59639 4.59963 4.62724 4.64094 4.64756 Beta virt. eigenvalues -- 4.65705 4.66207 4.68670 4.70182 4.71077 Beta virt. eigenvalues -- 4.71549 4.73663 4.74094 4.76351 4.79023 Beta virt. eigenvalues -- 4.79684 4.81384 4.82989 4.84146 4.85003 Beta virt. eigenvalues -- 4.87293 4.87624 4.89125 4.90279 4.91437 Beta virt. eigenvalues -- 4.92716 4.96038 4.96704 4.97773 4.98414 Beta virt. eigenvalues -- 4.99151 5.03215 5.03820 5.05057 5.05396 Beta virt. eigenvalues -- 5.07538 5.09347 5.10319 5.11795 5.12865 Beta virt. eigenvalues -- 5.13768 5.16149 5.17929 5.18047 5.19406 Beta virt. eigenvalues -- 5.19943 5.20753 5.22381 5.23362 5.25210 Beta virt. eigenvalues -- 5.26677 5.27810 5.29063 5.30339 5.32055 Beta virt. eigenvalues -- 5.33377 5.34446 5.35179 5.39159 5.40420 Beta virt. eigenvalues -- 5.42375 5.43474 5.45201 5.46801 5.47644 Beta virt. eigenvalues -- 5.48632 5.52122 5.53755 5.57471 5.58770 Beta virt. eigenvalues -- 5.59367 5.64601 5.65633 5.68502 5.73589 Beta virt. eigenvalues -- 5.79431 5.82292 5.84117 5.85898 5.86433 Beta virt. eigenvalues -- 5.88463 5.90515 5.92129 5.94892 5.95608 Beta virt. eigenvalues -- 5.97769 6.00482 6.03426 6.05190 6.09786 Beta virt. eigenvalues -- 6.11143 6.14420 6.17957 6.29345 6.31629 Beta virt. eigenvalues -- 6.40672 6.43253 6.51988 6.52503 6.54435 Beta virt. eigenvalues -- 6.56664 6.58399 6.60346 6.61973 6.65633 Beta virt. eigenvalues -- 6.68386 6.71174 6.73273 6.75216 6.77151 Beta virt. eigenvalues -- 6.82561 6.83993 6.89252 6.95237 6.96467 Beta virt. eigenvalues -- 7.00423 7.05332 7.07687 7.08147 7.10307 Beta virt. eigenvalues -- 7.10934 7.15532 7.20332 7.26254 7.28076 Beta virt. eigenvalues -- 7.28998 7.40930 7.42542 7.43660 7.56153 Beta virt. eigenvalues -- 7.64683 7.69373 7.75224 7.83691 8.01937 Beta virt. eigenvalues -- 8.16489 8.34754 8.40212 14.81923 15.63540 Beta virt. eigenvalues -- 16.95846 17.01595 17.44452 17.81049 18.12230 Beta virt. eigenvalues -- 18.44809 19.42384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864907 0.407401 0.459881 0.505038 -0.440067 -0.067600 2 H 0.407401 0.378653 -0.002751 0.007779 0.000564 -0.040613 3 H 0.459881 -0.002751 0.413011 -0.020075 -0.088330 -0.044591 4 H 0.505038 0.007779 -0.020075 0.408142 -0.058925 -0.000517 5 C -0.440067 0.000564 -0.088330 -0.058925 5.676191 -0.086479 6 C -0.067600 -0.040613 -0.044591 -0.000517 -0.086479 7.700206 7 H -0.077451 0.004703 -0.014057 -0.002284 -0.012556 -0.168470 8 H -0.012821 -0.002727 -0.014069 -0.000018 0.013862 0.084610 9 C -0.006332 0.016607 0.006608 -0.003049 0.095525 -0.351839 10 H -0.009110 0.001396 -0.000487 -0.001823 -0.024967 -0.027551 11 H 0.009665 0.001017 0.001860 0.000555 0.015160 -0.120576 12 C -0.009265 -0.000371 -0.003329 0.001978 -0.009124 0.040528 13 H -0.001255 0.000038 -0.001193 0.000076 0.003683 -0.016735 14 H -0.000351 -0.000145 0.000110 0.000094 0.000640 0.004138 15 C -0.104386 -0.030608 0.015698 -0.041608 -0.734946 0.054829 16 H 0.020333 -0.000597 0.001380 0.001387 -0.069770 -0.037032 17 H -0.025058 -0.006385 0.000449 -0.002173 -0.034813 -0.009347 18 H -0.053308 -0.005644 -0.000222 -0.014232 -0.096201 0.022718 19 O 0.041719 0.003224 0.009801 -0.005328 -0.570372 -0.062592 20 H 0.026396 -0.002828 0.005594 0.008913 0.070995 -0.061017 21 O 0.005187 -0.000177 0.007490 -0.000742 -0.027006 0.037825 22 O 0.004215 0.000796 -0.002092 0.002742 -0.023325 -0.005474 7 8 9 10 11 12 1 C -0.077451 -0.012821 -0.006332 -0.009110 0.009665 -0.009265 2 H 0.004703 -0.002727 0.016607 0.001396 0.001017 -0.000371 3 H -0.014057 -0.014069 0.006608 -0.000487 0.001860 -0.003329 4 H -0.002284 -0.000018 -0.003049 -0.001823 0.000555 0.001978 5 C -0.012556 0.013862 0.095525 -0.024967 0.015160 -0.009124 6 C -0.168470 0.084610 -0.351839 -0.027551 -0.120576 0.040528 7 H 0.668415 -0.019872 -0.029587 0.003355 -0.023348 0.030391 8 H -0.019872 0.522324 0.019124 -0.003154 0.004586 -0.017403 9 C -0.029587 0.019124 5.932607 0.415999 0.489184 -0.057665 10 H 0.003355 -0.003154 0.415999 0.418151 -0.028602 0.020220 11 H -0.023348 0.004586 0.489184 -0.028602 0.502368 -0.079739 12 C 0.030391 -0.017403 -0.057665 0.020220 -0.079739 5.501385 13 H 0.007293 0.000238 -0.034999 0.011607 -0.016100 0.413993 14 H 0.002488 -0.001632 -0.026415 -0.014307 -0.004306 0.388574 15 C 0.012892 -0.001017 -0.074155 -0.010029 -0.012018 -0.001514 16 H 0.006631 -0.001388 -0.004905 -0.004323 -0.005195 0.004612 17 H 0.002130 0.000706 0.000525 -0.001188 0.000154 -0.001060 18 H 0.001401 0.000459 -0.003699 0.000215 -0.001073 -0.000919 19 O 0.031780 0.000519 0.051509 0.032952 -0.013649 -0.003443 20 H 0.004568 -0.012722 0.014275 -0.001681 0.005880 0.010318 21 O -0.004219 0.037938 0.017368 -0.001680 0.000523 -0.038950 22 O -0.008321 0.054733 -0.013949 0.003591 0.004960 -0.009683 13 14 15 16 17 18 1 C -0.001255 -0.000351 -0.104386 0.020333 -0.025058 -0.053308 2 H 0.000038 -0.000145 -0.030608 -0.000597 -0.006385 -0.005644 3 H -0.001193 0.000110 0.015698 0.001380 0.000449 -0.000222 4 H 0.000076 0.000094 -0.041608 0.001387 -0.002173 -0.014232 5 C 0.003683 0.000640 -0.734946 -0.069770 -0.034813 -0.096201 6 C -0.016735 0.004138 0.054829 -0.037032 -0.009347 0.022718 7 H 0.007293 0.002488 0.012892 0.006631 0.002130 0.001401 8 H 0.000238 -0.001632 -0.001017 -0.001388 0.000706 0.000459 9 C -0.034999 -0.026415 -0.074155 -0.004905 0.000525 -0.003699 10 H 0.011607 -0.014307 -0.010029 -0.004323 -0.001188 0.000215 11 H -0.016100 -0.004306 -0.012018 -0.005195 0.000154 -0.001073 12 C 0.413993 0.388574 -0.001514 0.004612 -0.001060 -0.000919 13 H 0.406348 -0.028681 0.000675 0.000463 -0.000049 0.000019 14 H -0.028681 0.395792 0.002178 0.001174 -0.000032 -0.000151 15 C 0.000675 0.002178 6.915007 0.429753 0.428800 0.507097 16 H 0.000463 0.001174 0.429753 0.374643 -0.001427 0.001266 17 H -0.000049 -0.000032 0.428800 -0.001427 0.347473 0.018130 18 H 0.000019 -0.000151 0.507097 0.001266 0.018130 0.365298 19 O 0.001560 -0.000360 0.027790 0.005584 0.001742 0.026773 20 H -0.000763 0.001213 -0.041949 -0.001108 -0.000262 -0.007377 21 O -0.048334 0.026590 -0.005540 -0.001829 0.000032 0.000045 22 O 0.001751 -0.007610 -0.002349 -0.000040 -0.000286 -0.000141 19 20 21 22 1 C 0.041719 0.026396 0.005187 0.004215 2 H 0.003224 -0.002828 -0.000177 0.000796 3 H 0.009801 0.005594 0.007490 -0.002092 4 H -0.005328 0.008913 -0.000742 0.002742 5 C -0.570372 0.070995 -0.027006 -0.023325 6 C -0.062592 -0.061017 0.037825 -0.005474 7 H 0.031780 0.004568 -0.004219 -0.008321 8 H 0.000519 -0.012722 0.037938 0.054733 9 C 0.051509 0.014275 0.017368 -0.013949 10 H 0.032952 -0.001681 -0.001680 0.003591 11 H -0.013649 0.005880 0.000523 0.004960 12 C -0.003443 0.010318 -0.038950 -0.009683 13 H 0.001560 -0.000763 -0.048334 0.001751 14 H -0.000360 0.001213 0.026590 -0.007610 15 C 0.027790 -0.041949 -0.005540 -0.002349 16 H 0.005584 -0.001108 -0.001829 -0.000040 17 H 0.001742 -0.000262 0.000032 -0.000286 18 H 0.026773 -0.007377 0.000045 -0.000141 19 O 9.342341 0.073097 -0.021603 0.015718 20 H 0.073097 0.683517 -0.004521 0.005195 21 O -0.021603 -0.004521 8.680503 -0.266601 22 O 0.015718 0.005195 -0.266601 8.679840 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.039924 0.006523 0.001109 0.004377 -0.004304 0.006446 2 H 0.006523 0.004632 -0.001464 0.002451 -0.006401 -0.005803 3 H 0.001109 -0.001464 0.001885 -0.000060 0.002353 -0.006074 4 H 0.004377 0.002451 -0.000060 0.003864 -0.006355 0.002233 5 C -0.004304 -0.006401 0.002353 -0.006355 0.042837 -0.188137 6 C 0.006446 -0.005803 -0.006074 0.002233 -0.188137 1.749886 7 H -0.002259 0.001572 0.001367 -0.000822 0.008896 -0.118979 8 H -0.000884 0.000411 0.000490 -0.000188 -0.001474 -0.012711 9 C 0.006633 0.003511 0.000413 0.000691 0.020082 -0.262480 10 H -0.000244 0.000105 0.000066 0.000005 -0.000023 -0.002599 11 H 0.000224 0.000139 -0.000061 0.000064 -0.000688 -0.015606 12 C -0.000361 -0.000165 0.000117 -0.000094 -0.002070 0.013846 13 H -0.000008 0.000004 -0.000050 0.000017 0.000841 0.000384 14 H -0.000089 -0.000007 -0.000006 -0.000010 0.000029 0.000694 15 C -0.017689 -0.005555 0.000648 -0.003774 -0.033170 0.051003 16 H 0.001676 0.000101 0.000147 0.000138 0.014299 -0.028092 17 H 0.001302 -0.000210 0.000106 0.000047 0.001142 -0.008931 18 H -0.003653 -0.000964 -0.000029 -0.001066 -0.010993 0.009555 19 O 0.005056 0.001119 -0.000119 0.001806 0.000150 -0.021735 20 H -0.000540 -0.000079 -0.000063 -0.000088 -0.002788 0.011481 21 O 0.000277 0.000029 -0.000317 0.000033 0.000111 0.003038 22 O -0.000693 -0.000165 0.000496 -0.000003 0.002937 -0.013755 7 8 9 10 11 12 1 C -0.002259 -0.000884 0.006633 -0.000244 0.000224 -0.000361 2 H 0.001572 0.000411 0.003511 0.000105 0.000139 -0.000165 3 H 0.001367 0.000490 0.000413 0.000066 -0.000061 0.000117 4 H -0.000822 -0.000188 0.000691 0.000005 0.000064 -0.000094 5 C 0.008896 -0.001474 0.020082 -0.000023 -0.000688 -0.002070 6 C -0.118979 -0.012711 -0.262480 -0.002599 -0.015606 0.013846 7 H -0.046018 0.003219 0.027069 -0.000428 -0.000437 -0.005555 8 H 0.003219 -0.019521 0.001537 -0.000399 0.000059 -0.001463 9 C 0.027069 0.001537 0.075261 -0.006132 0.029609 -0.007618 10 H -0.000428 -0.000399 -0.006132 0.004033 -0.000088 -0.001650 11 H -0.000437 0.000059 0.029609 -0.000088 0.018091 -0.006553 12 C -0.005555 -0.001463 -0.007618 -0.001650 -0.006553 0.079579 13 H -0.001779 0.000550 -0.000594 0.000411 -0.000650 -0.001660 14 H -0.000248 0.000161 -0.001179 -0.000017 -0.001449 0.001874 15 C -0.000793 0.000651 -0.012793 -0.000276 -0.000999 -0.000113 16 H 0.000814 -0.000002 0.006924 -0.000200 0.000083 0.000125 17 H 0.000760 0.000000 0.002111 -0.000087 -0.000014 0.000126 18 H 0.000172 0.000085 -0.002984 -0.000092 -0.000162 -0.000040 19 O 0.002741 -0.000171 0.012376 0.000104 0.000718 0.000548 20 H -0.000806 0.001654 0.001209 -0.000115 -0.000062 -0.000071 21 O -0.000072 0.000137 0.002295 0.001366 0.000551 -0.006494 22 O -0.000817 0.004916 -0.000703 0.000147 0.000094 0.000912 13 14 15 16 17 18 1 C -0.000008 -0.000089 -0.017689 0.001676 0.001302 -0.003653 2 H 0.000004 -0.000007 -0.005555 0.000101 -0.000210 -0.000964 3 H -0.000050 -0.000006 0.000648 0.000147 0.000106 -0.000029 4 H 0.000017 -0.000010 -0.003774 0.000138 0.000047 -0.001066 5 C 0.000841 0.000029 -0.033170 0.014299 0.001142 -0.010993 6 C 0.000384 0.000694 0.051003 -0.028092 -0.008931 0.009555 7 H -0.001779 -0.000248 -0.000793 0.000814 0.000760 0.000172 8 H 0.000550 0.000161 0.000651 -0.000002 0.000000 0.000085 9 C -0.000594 -0.001179 -0.012793 0.006924 0.002111 -0.002984 10 H 0.000411 -0.000017 -0.000276 -0.000200 -0.000087 -0.000092 11 H -0.000650 -0.001449 -0.000999 0.000083 -0.000014 -0.000162 12 C -0.001660 0.001874 -0.000113 0.000125 0.000126 -0.000040 13 H -0.001124 0.000713 -0.000320 0.000033 -0.000013 -0.000025 14 H 0.000713 -0.002412 0.000072 0.000022 0.000005 -0.000005 15 C -0.000320 0.000072 0.094735 -0.007572 0.000322 0.017698 16 H 0.000033 0.000022 -0.007572 0.005349 0.002459 -0.004287 17 H -0.000013 0.000005 0.000322 0.002459 0.002703 -0.001893 18 H -0.000025 -0.000005 0.017698 -0.004287 -0.001893 0.013398 19 O -0.000373 -0.000136 -0.007454 0.001784 0.000848 -0.002823 20 H -0.000244 -0.000073 -0.000567 -0.000167 -0.000055 0.000143 21 O 0.000725 0.000514 -0.000270 0.000000 -0.000076 0.000032 22 O 0.000348 -0.000214 0.000045 -0.000020 -0.000047 0.000014 19 20 21 22 1 C 0.005056 -0.000540 0.000277 -0.000693 2 H 0.001119 -0.000079 0.000029 -0.000165 3 H -0.000119 -0.000063 -0.000317 0.000496 4 H 0.001806 -0.000088 0.000033 -0.000003 5 C 0.000150 -0.002788 0.000111 0.002937 6 C -0.021735 0.011481 0.003038 -0.013755 7 H 0.002741 -0.000806 -0.000072 -0.000817 8 H -0.000171 0.001654 0.000137 0.004916 9 C 0.012376 0.001209 0.002295 -0.000703 10 H 0.000104 -0.000115 0.001366 0.000147 11 H 0.000718 -0.000062 0.000551 0.000094 12 C 0.000548 -0.000071 -0.006494 0.000912 13 H -0.000373 -0.000244 0.000725 0.000348 14 H -0.000136 -0.000073 0.000514 -0.000214 15 C -0.007454 -0.000567 -0.000270 0.000045 16 H 0.001784 -0.000167 0.000000 -0.000020 17 H 0.000848 -0.000055 -0.000076 -0.000047 18 H -0.002823 0.000143 0.000032 0.000014 19 O 0.022329 0.002011 -0.000527 -0.000877 20 H 0.002011 -0.003808 -0.000421 -0.000116 21 O -0.000527 -0.000421 -0.001777 0.000992 22 O -0.000877 -0.000116 0.000992 0.039363 Mulliken charges and spin densities: 1 2 1 C -1.537740 0.042823 2 H 0.270667 -0.000214 3 H 0.269313 0.000956 4 H 0.214070 0.003267 5 C 2.400260 -0.162725 6 C -0.844422 1.163664 7 H 0.584117 -0.132403 8 H 0.347722 -0.022944 9 C -0.452737 -0.104762 10 H 0.221414 -0.006110 11 H 0.268695 0.022861 12 C -0.179537 0.063219 13 H 0.300366 -0.002814 14 H 0.261001 -0.001760 15 C -1.334599 0.073832 16 H 0.280389 -0.006385 17 H 0.281937 0.000605 18 H 0.239547 0.012081 19 O -0.988762 0.017373 20 H 0.224265 0.006436 21 O -0.392297 0.000147 22 O -0.433670 0.032855 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.783689 0.046833 5 C 2.400260 -0.162725 6 C -0.260305 1.031261 9 C 0.037372 -0.088012 12 C 0.381831 0.058645 15 C -0.532726 0.080132 19 O -0.764497 0.023809 21 O -0.392297 0.000147 22 O -0.085948 0.009910 APT charges: 1 1 C -0.003876 2 H -0.007589 3 H -0.013898 4 H -0.005920 5 C 0.437383 6 C -0.055815 7 H 0.005682 8 H 0.250496 9 C -0.027729 10 H 0.012649 11 H -0.015206 12 C 0.438755 13 H -0.015205 14 H -0.021795 15 C 0.011839 16 H -0.003780 17 H 0.000513 18 H -0.011760 19 O -0.629002 20 H 0.286091 21 O -0.343730 22 O -0.288102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031284 5 C 0.437383 6 C -0.050134 9 C -0.030286 12 C 0.401756 15 C -0.003188 19 O -0.342911 21 O -0.343730 22 O -0.037606 Electronic spatial extent (au): = 1353.1826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6644 Y= -1.8238 Z= -2.4111 Tot= 3.0953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1604 YY= -55.8310 ZZ= -58.0030 XY= 5.9064 XZ= -1.4558 YZ= -0.5074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 1.5005 ZZ= -0.6715 XY= 5.9064 XZ= -1.4558 YZ= -0.5074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9214 YYY= 1.7896 ZZZ= -1.5324 XYY= -2.5774 XXY= -11.2027 XXZ= -0.6207 XZZ= -7.9925 YZZ= 1.8146 YYZ= 2.5367 XYZ= 0.1418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.2976 YYYY= -444.1921 ZZZZ= -228.3079 XXXY= 26.6331 XXXZ= 7.7704 YYYX= 0.3016 YYYZ= -1.4670 ZZZX= -9.5800 ZZZY= 0.8819 XXYY= -262.6408 XXZZ= -220.7446 YYZZ= -109.0844 XXYZ= -0.2218 YYXZ= 1.1891 ZZXY= -1.3694 N-N= 5.095682209136D+02 E-N=-2.099349523411D+03 KE= 4.592974988768D+02 Exact polarizability: 99.743 2.989 90.282 -0.650 -1.944 79.429 Approx polarizability: 95.612 1.127 96.129 -1.490 -2.955 93.719 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02199 24.72418 8.82220 8.24710 2 H(1) -0.00035 -1.57943 -0.56358 -0.52684 3 H(1) -0.00017 -0.74319 -0.26519 -0.24790 4 H(1) 0.00053 2.36812 0.84501 0.78992 5 C(13) -0.02568 -28.87052 -10.30172 -9.63017 6 C(13) 0.03905 43.89841 15.66404 14.64293 7 H(1) -0.01244 -55.58866 -19.83542 -18.54238 8 H(1) -0.00363 -16.24293 -5.79588 -5.41806 9 C(13) -0.02478 -27.85490 -9.93932 -9.29139 10 H(1) 0.00438 19.56844 6.98251 6.52733 11 H(1) 0.01131 50.54478 18.03563 16.85992 12 C(13) 0.04912 55.22567 19.70589 18.42130 13 H(1) -0.00093 -4.17430 -1.48949 -1.39240 14 H(1) 0.00090 4.01568 1.43290 1.33949 15 C(13) 0.04666 52.45431 18.71700 17.49688 16 H(1) -0.00052 -2.32959 -0.83126 -0.77707 17 H(1) 0.00001 0.05537 0.01976 0.01847 18 H(1) 0.00543 24.26721 8.65914 8.09467 19 O(17) 0.00864 -5.23809 -1.86908 -1.74724 20 H(1) -0.00042 -1.86955 -0.66710 -0.62362 21 O(17) 0.00344 -2.08326 -0.74336 -0.69490 22 O(17) 0.00196 -1.18923 -0.42435 -0.39669 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007145 0.007996 -0.015141 2 Atom 0.002455 0.001182 -0.003637 3 Atom -0.003619 0.011142 -0.007523 4 Atom 0.001693 0.000563 -0.002256 5 Atom 0.000686 -0.002785 0.002098 6 Atom 0.042629 0.457134 -0.499763 7 Atom -0.043297 -0.022156 0.065453 8 Atom 0.018220 0.006652 -0.024872 9 Atom -0.001337 0.016068 -0.014731 10 Atom -0.006560 0.003109 0.003452 11 Atom -0.001451 0.007583 -0.006132 12 Atom 0.059376 -0.027256 -0.032121 13 Atom 0.010667 -0.006653 -0.004013 14 Atom 0.003381 -0.001493 -0.001888 15 Atom 0.044233 -0.017782 -0.026451 16 Atom 0.000807 0.003360 -0.004167 17 Atom 0.011282 -0.007957 -0.003325 18 Atom 0.003725 -0.002714 -0.001010 19 Atom -0.012028 -0.035143 0.047171 20 Atom -0.005912 -0.006924 0.012837 21 Atom 0.013573 -0.010553 -0.003019 22 Atom 0.091531 -0.039245 -0.052286 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.024504 -0.005109 -0.004719 2 Atom 0.007618 -0.003698 -0.003021 3 Atom 0.003919 0.001611 0.002276 4 Atom 0.004624 0.002757 0.001826 5 Atom -0.006145 0.014046 -0.003683 6 Atom -0.759573 -0.136161 0.178512 7 Atom -0.034104 -0.013954 -0.016879 8 Atom -0.031153 -0.012915 0.004880 9 Atom 0.004133 -0.006633 -0.005055 10 Atom 0.005679 -0.005050 -0.009966 11 Atom 0.011404 0.001350 0.000959 12 Atom -0.031444 -0.031523 0.009054 13 Atom 0.000430 0.004296 -0.000998 14 Atom 0.003768 -0.005828 -0.004358 15 Atom -0.035641 0.022977 -0.010588 16 Atom -0.006010 0.006664 -0.006482 17 Atom -0.003925 -0.004584 0.002269 18 Atom 0.001179 0.006182 0.002835 19 Atom 0.010737 0.035775 0.024199 20 Atom -0.002615 -0.000103 0.007254 21 Atom -0.003995 -0.020195 0.005946 22 Atom -0.095458 -0.078161 0.038173 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0171 -2.289 -0.817 -0.764 0.7038 -0.6246 0.3383 1 C(13) Bbb -0.0160 -2.150 -0.767 -0.717 -0.1495 0.3353 0.9302 Bcc 0.0331 4.439 1.584 1.481 0.6945 0.7053 -0.1426 Baa -0.0059 -3.160 -1.128 -1.054 0.7107 -0.6234 0.3259 2 H(1) Bbb -0.0051 -2.717 -0.969 -0.906 -0.0156 0.4492 0.8933 Bcc 0.0110 5.877 2.097 1.960 0.7033 0.6400 -0.3095 Baa -0.0081 -4.346 -1.551 -1.450 -0.2939 -0.0529 0.9544 3 H(1) Bbb -0.0043 -2.301 -0.821 -0.767 0.9233 -0.2738 0.2692 Bcc 0.0125 6.647 2.372 2.217 0.2471 0.9603 0.1293 Baa -0.0039 -2.088 -0.745 -0.697 0.6560 -0.4225 -0.6255 4 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.2418 -0.6674 0.7044 Bcc 0.0070 3.710 1.324 1.238 0.7150 0.6133 0.3357 Baa -0.0131 -1.757 -0.627 -0.586 0.7425 0.2161 -0.6340 5 C(13) Bbb -0.0047 -0.629 -0.225 -0.210 0.0574 0.9225 0.3816 Bcc 0.0178 2.387 0.852 0.796 0.6674 -0.3198 0.6726 Baa -0.5375 -72.122 -25.735 -24.057 0.7925 0.6095 -0.0236 6 C(13) Bbb -0.5319 -71.374 -25.468 -23.808 0.1049 -0.0981 0.9896 Bcc 1.0693 143.496 51.203 47.865 -0.6008 0.7867 0.1416 Baa -0.0717 -38.272 -13.656 -12.766 0.7889 0.5950 0.1535 7 H(1) Bbb 0.0026 1.372 0.490 0.458 -0.6098 0.7889 0.0764 Bcc 0.0692 36.900 13.167 12.309 -0.0756 -0.1539 0.9852 Baa -0.0292 -15.594 -5.564 -5.202 0.3827 0.2099 0.8997 8 H(1) Bbb -0.0173 -9.225 -3.292 -3.077 0.5192 0.7566 -0.3974 Bcc 0.0465 24.820 8.856 8.279 0.7641 -0.6193 -0.1806 Baa -0.0178 -2.383 -0.850 -0.795 0.3519 0.0961 0.9311 9 C(13) Bbb -0.0005 -0.071 -0.025 -0.024 0.8976 -0.3168 -0.3065 Bcc 0.0183 2.454 0.876 0.819 0.2655 0.9436 -0.1978 Baa -0.0092 -4.920 -1.756 -1.641 0.9308 -0.3537 0.0928 10 H(1) Bbb -0.0066 -3.520 -1.256 -1.174 0.1750 0.6537 0.7363 Bcc 0.0158 8.440 3.011 2.815 -0.3210 -0.6691 0.6703 Baa -0.0093 -4.967 -1.772 -1.657 0.8194 -0.5427 -0.1844 11 H(1) Bbb -0.0061 -3.274 -1.168 -1.092 0.1130 -0.1625 0.9802 Bcc 0.0154 8.240 2.940 2.749 0.5620 0.8240 0.0718 Baa -0.0420 -5.639 -2.012 -1.881 0.3319 0.1342 0.9337 12 C(13) Bbb -0.0372 -4.993 -1.782 -1.666 0.2363 0.9464 -0.2200 Bcc 0.0792 10.633 3.794 3.547 0.9132 -0.2937 -0.2824 Baa -0.0072 -3.853 -1.375 -1.285 -0.1289 0.8848 0.4478 13 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 -0.2273 -0.4659 0.8551 Bcc 0.0118 6.313 2.253 2.106 0.9653 0.0084 0.2612 Baa -0.0066 -3.505 -1.251 -1.169 0.2981 0.4847 0.8223 14 H(1) Bbb -0.0033 -1.763 -0.629 -0.588 -0.6179 0.7546 -0.2209 Bcc 0.0099 5.267 1.880 1.757 0.7276 0.4423 -0.5244 Baa -0.0340 -4.567 -1.629 -1.523 0.3769 0.9161 0.1370 15 C(13) Bbb -0.0333 -4.464 -1.593 -1.489 -0.2935 -0.0222 0.9557 Bcc 0.0673 9.030 3.222 3.012 0.8785 -0.4005 0.2605 Baa -0.0093 -4.946 -1.765 -1.650 -0.4313 0.2410 0.8694 16 H(1) Bbb -0.0039 -2.078 -0.742 -0.693 0.6926 0.7060 0.1479 Bcc 0.0132 7.024 2.506 2.343 -0.5781 0.6660 -0.4714 Baa -0.0091 -4.864 -1.736 -1.622 0.1210 0.9530 -0.2776 17 H(1) Bbb -0.0044 -2.342 -0.836 -0.781 0.3252 0.2262 0.9182 Bcc 0.0135 7.206 2.571 2.404 0.9379 -0.2014 -0.2826 Baa -0.0062 -3.302 -1.178 -1.101 -0.4212 -0.4833 0.7675 18 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 -0.4513 0.8457 0.2849 Bcc 0.0086 4.576 1.633 1.526 0.7867 0.2263 0.5743 Baa -0.0418 3.024 1.079 1.009 -0.0634 0.9692 -0.2381 19 O(17) Bbb -0.0288 2.087 0.745 0.696 0.9091 -0.0424 -0.4144 Bcc 0.0706 -5.111 -1.824 -1.705 0.4117 0.2428 0.8784 Baa -0.0106 -5.653 -2.017 -1.886 0.4664 0.8456 -0.2597 20 H(1) Bbb -0.0047 -2.485 -0.887 -0.829 0.8835 -0.4309 0.1839 Bcc 0.0153 8.139 2.904 2.715 -0.0436 0.3152 0.9480 Baa -0.0177 1.284 0.458 0.428 0.4602 -0.3999 0.7927 21 O(17) Bbb -0.0105 0.760 0.271 0.254 0.3569 0.9008 0.2473 Bcc 0.0282 -2.044 -0.729 -0.682 0.8129 -0.1691 -0.5572 Baa -0.0908 6.568 2.343 2.191 0.5543 0.7277 0.4040 22 O(17) Bbb -0.0843 6.102 2.177 2.036 0.0852 -0.5325 0.8421 Bcc 0.1751 -12.670 -4.521 -4.226 0.8279 -0.4323 -0.3572 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.9904 -0.0009 -0.0005 -0.0003 6.5926 9.6300 Low frequencies --- 64.1073 93.1013 103.9797 Diagonal vibrational polarizability: 24.1008767 33.1177588 18.9592087 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 64.0317 93.0919 103.9774 Red. masses -- 3.9254 4.3043 3.1770 Frc consts -- 0.0095 0.0220 0.0202 IR Inten -- 0.9666 4.8251 0.7754 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.07 -0.13 0.04 0.01 0.05 0.14 0.01 0.09 2 1 0.29 -0.21 -0.09 -0.09 0.06 0.01 0.20 0.02 0.11 3 1 0.26 0.01 -0.27 0.05 0.01 0.19 0.19 0.05 0.07 4 1 0.18 -0.07 -0.09 0.12 -0.03 -0.03 0.13 -0.08 0.15 5 6 0.04 0.03 -0.02 0.09 -0.01 0.03 0.02 0.02 0.01 6 6 0.01 0.08 -0.01 -0.02 0.04 0.12 -0.03 0.15 -0.02 7 1 -0.07 0.17 0.00 -0.12 0.07 0.12 -0.05 0.24 -0.01 8 1 -0.08 0.14 0.23 -0.04 0.05 0.08 -0.14 0.00 -0.14 9 6 0.04 0.03 -0.03 0.00 0.05 0.17 0.04 0.05 -0.06 10 1 0.01 0.07 0.00 -0.08 0.22 0.28 0.16 -0.06 -0.16 11 1 0.12 0.00 -0.02 0.13 -0.07 0.28 0.01 0.15 -0.16 12 6 0.00 -0.04 -0.13 -0.07 0.00 -0.09 0.04 -0.05 0.17 13 1 0.10 0.05 -0.17 0.09 -0.03 -0.20 -0.17 -0.22 0.28 14 1 -0.06 -0.14 -0.27 -0.17 -0.01 -0.19 0.26 -0.03 0.37 15 6 -0.06 -0.10 0.10 0.08 -0.02 -0.15 -0.08 -0.10 -0.03 16 1 -0.18 -0.04 0.17 0.11 -0.03 -0.16 -0.18 -0.09 -0.09 17 1 -0.03 -0.23 0.13 -0.05 0.01 -0.21 -0.08 -0.09 -0.03 18 1 -0.05 -0.12 0.10 0.17 -0.06 -0.24 -0.05 -0.21 0.00 19 8 0.01 0.19 -0.04 0.23 -0.07 0.08 0.00 -0.01 0.01 20 1 -0.03 0.09 -0.08 0.28 0.05 0.18 0.03 0.06 0.00 21 8 -0.10 -0.12 0.04 -0.23 0.01 -0.09 0.03 0.04 0.01 22 8 -0.11 0.01 0.18 -0.11 0.00 -0.09 -0.16 -0.09 -0.15 4 5 6 A A A Frequencies -- 124.0634 232.7035 238.5326 Red. masses -- 4.7841 1.5400 1.5159 Frc consts -- 0.0434 0.0491 0.0508 IR Inten -- 8.5501 1.6742 1.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.01 0.03 -0.01 0.00 0.04 -0.02 -0.02 2 1 0.01 0.05 0.00 0.47 -0.10 0.14 -0.17 0.03 -0.09 3 1 0.10 0.11 0.05 -0.09 -0.10 -0.44 0.10 0.03 0.18 4 1 0.09 -0.03 -0.01 -0.28 0.16 0.30 0.19 -0.11 -0.17 5 6 -0.04 0.08 0.00 0.04 -0.02 -0.02 0.03 -0.02 -0.03 6 6 -0.10 0.14 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.04 7 1 -0.03 0.06 0.01 0.06 -0.03 -0.03 0.06 -0.07 -0.05 8 1 0.31 -0.64 -0.04 -0.01 -0.12 0.00 0.01 -0.08 0.04 9 6 -0.02 0.05 0.00 -0.03 0.05 -0.04 -0.01 0.04 0.00 10 1 0.01 0.07 0.00 -0.02 -0.01 -0.07 0.01 0.04 -0.02 11 1 0.05 0.05 -0.02 -0.08 0.08 -0.06 -0.05 0.05 0.00 12 6 -0.07 -0.07 0.03 -0.05 0.02 0.05 -0.03 0.01 0.05 13 1 -0.11 -0.14 0.03 -0.11 -0.04 0.08 -0.08 -0.05 0.07 14 1 0.00 -0.10 0.06 0.04 -0.01 0.09 0.04 -0.02 0.08 15 6 -0.12 -0.02 -0.06 0.09 0.05 0.02 0.08 0.03 0.05 16 1 -0.19 0.00 -0.07 0.18 0.10 0.26 0.05 -0.10 -0.36 17 1 -0.17 -0.03 -0.08 -0.02 -0.13 -0.01 0.43 0.39 0.18 18 1 -0.06 -0.10 -0.09 0.15 0.22 -0.14 -0.20 -0.11 0.44 19 8 0.00 0.08 0.02 0.00 -0.06 -0.03 -0.03 -0.04 -0.05 20 1 0.03 0.15 0.07 0.03 0.02 -0.03 -0.01 -0.01 -0.07 21 8 -0.14 -0.08 0.01 -0.11 0.02 0.03 -0.10 0.02 0.03 22 8 0.37 -0.14 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 7 8 9 A A A Frequencies -- 257.2946 287.0299 336.8614 Red. masses -- 1.9747 1.3341 1.4498 Frc consts -- 0.0770 0.0648 0.0969 IR Inten -- 1.3656 2.6220 10.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.07 0.02 0.02 0.04 0.00 0.03 0.04 2 1 0.36 0.06 0.17 -0.30 0.14 -0.07 0.04 0.06 0.05 3 1 -0.01 0.01 -0.16 0.11 0.08 0.40 -0.03 -0.01 0.03 4 1 -0.16 0.05 0.33 0.25 -0.15 -0.17 -0.04 0.03 0.09 5 6 -0.02 0.02 -0.05 0.01 0.00 -0.02 0.01 0.02 0.03 6 6 0.00 -0.02 -0.05 0.05 -0.02 -0.06 0.07 -0.07 -0.02 7 1 0.01 -0.19 -0.07 0.16 -0.19 -0.08 0.57 -0.61 -0.06 8 1 -0.02 0.00 -0.02 -0.02 -0.05 -0.01 -0.17 -0.22 -0.25 9 6 0.09 0.00 0.16 0.04 0.03 0.02 -0.04 0.01 -0.05 10 1 0.10 0.25 0.27 0.06 0.10 0.04 -0.08 -0.04 -0.05 11 1 0.14 -0.18 0.36 0.02 -0.01 0.08 -0.07 0.03 -0.07 12 6 0.06 -0.01 -0.01 0.02 0.00 0.02 -0.03 0.02 -0.01 13 1 0.17 -0.01 -0.08 0.01 -0.03 0.02 -0.06 0.05 0.01 14 1 -0.02 0.00 -0.07 0.06 -0.02 0.03 -0.02 -0.01 -0.02 15 6 -0.06 -0.03 -0.08 0.00 -0.01 0.02 -0.03 -0.03 -0.04 16 1 -0.13 -0.07 -0.27 0.03 0.11 0.39 -0.08 -0.06 -0.15 17 1 0.03 0.12 -0.05 -0.22 -0.34 -0.05 -0.04 0.05 -0.05 18 1 -0.11 -0.17 0.06 0.17 0.17 -0.27 -0.01 -0.15 -0.01 19 8 -0.11 -0.03 -0.08 -0.07 -0.03 -0.05 0.06 0.09 0.03 20 1 -0.10 0.00 -0.11 -0.03 0.07 -0.08 0.07 0.13 0.04 21 8 0.00 0.01 0.00 -0.06 0.01 0.02 0.00 -0.01 0.02 22 8 0.01 0.03 0.02 -0.01 0.01 0.02 -0.04 -0.01 0.02 10 11 12 A A A Frequencies -- 350.5635 389.6675 403.3370 Red. masses -- 2.3491 1.6904 2.4410 Frc consts -- 0.1701 0.1512 0.2340 IR Inten -- 3.8766 6.2790 5.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 0.07 -0.04 0.01 0.02 -0.02 0.09 0.13 2 1 0.18 -0.04 0.06 -0.02 0.06 0.03 0.04 0.46 0.14 3 1 0.36 0.15 0.14 -0.08 -0.03 0.03 -0.10 -0.02 0.34 4 1 0.28 -0.28 0.08 -0.09 0.05 0.05 -0.12 -0.01 0.32 5 6 -0.03 0.01 0.02 0.01 -0.01 0.01 0.05 -0.03 -0.12 6 6 -0.05 -0.06 0.05 0.07 -0.08 0.00 -0.04 -0.07 -0.05 7 1 -0.05 -0.09 0.04 0.03 0.02 0.01 -0.35 0.19 -0.03 8 1 0.07 0.13 0.12 0.31 0.45 0.56 0.04 0.06 0.06 9 6 -0.10 -0.07 0.01 0.04 -0.04 -0.04 -0.09 -0.03 0.01 10 1 -0.14 -0.12 0.01 0.06 -0.18 -0.11 -0.10 0.01 0.04 11 1 -0.10 -0.04 -0.02 -0.06 0.04 -0.11 -0.09 -0.07 0.06 12 6 -0.08 -0.01 0.00 0.05 -0.02 0.05 -0.07 0.01 -0.01 13 1 -0.06 0.06 0.00 -0.01 -0.14 0.07 -0.06 0.07 0.00 14 1 -0.14 0.03 -0.01 0.14 0.00 0.14 -0.12 0.02 -0.02 15 6 0.07 0.13 -0.10 -0.02 -0.05 -0.05 0.03 -0.06 0.08 16 1 0.28 0.06 -0.09 -0.06 -0.06 -0.11 -0.07 0.00 0.18 17 1 -0.05 0.23 -0.16 -0.08 -0.01 -0.08 0.18 -0.22 0.16 18 1 0.12 0.24 -0.21 0.05 -0.14 -0.07 -0.06 -0.01 0.15 19 8 -0.08 0.08 0.00 0.00 0.09 0.01 0.11 0.10 -0.12 20 1 -0.20 -0.23 -0.08 -0.16 -0.31 -0.03 0.09 0.05 -0.11 21 8 0.06 -0.02 0.00 -0.11 0.04 -0.02 0.04 -0.02 0.01 22 8 -0.01 -0.03 -0.02 0.03 0.03 -0.01 0.00 -0.04 -0.01 13 14 15 A A A Frequencies -- 444.2303 457.1702 501.0059 Red. masses -- 1.7568 2.0643 1.5039 Frc consts -- 0.2043 0.2542 0.2224 IR Inten -- 4.0769 47.5420 104.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.07 -0.05 0.02 0.02 0.03 -0.01 2 1 0.01 0.02 0.04 -0.14 0.01 -0.01 0.03 0.04 -0.01 3 1 0.02 -0.03 0.08 -0.19 -0.20 0.09 0.01 0.02 0.01 4 1 0.01 -0.09 0.07 -0.09 0.09 -0.03 0.01 0.01 0.00 5 6 -0.01 -0.03 0.00 0.08 -0.07 0.05 0.01 0.01 -0.02 6 6 -0.01 -0.05 0.02 0.05 0.05 0.06 -0.04 0.04 0.02 7 1 -0.25 0.24 0.05 -0.13 0.30 0.08 0.07 -0.13 0.00 8 1 -0.20 -0.23 -0.35 -0.17 -0.33 -0.32 -0.16 -0.16 -0.30 9 6 0.04 -0.12 -0.03 0.02 0.07 0.01 0.00 -0.03 0.01 10 1 0.06 -0.22 -0.09 -0.02 0.05 0.01 0.02 -0.01 0.01 11 1 -0.04 -0.02 -0.12 0.04 0.08 -0.01 0.07 -0.04 0.02 12 6 0.05 -0.05 0.03 0.00 0.04 -0.02 -0.03 -0.07 0.02 13 1 0.00 -0.19 0.03 0.04 0.12 -0.03 -0.14 -0.23 0.06 14 1 0.10 0.01 0.12 -0.04 -0.01 -0.10 0.07 0.00 0.18 15 6 0.02 0.01 -0.03 0.11 -0.09 -0.06 0.00 0.00 0.03 16 1 0.09 -0.03 -0.08 0.16 -0.14 -0.13 -0.03 0.03 0.10 17 1 -0.01 0.09 -0.05 -0.01 0.00 -0.12 0.07 -0.08 0.06 18 1 0.03 0.02 -0.04 0.21 -0.16 -0.13 -0.04 0.04 0.05 19 8 -0.02 0.04 -0.01 -0.10 0.11 -0.02 0.05 -0.01 -0.01 20 1 0.20 0.61 -0.03 -0.27 -0.30 -0.26 -0.25 -0.76 -0.03 21 8 -0.06 0.01 -0.05 0.01 0.00 0.04 -0.01 -0.01 -0.08 22 8 0.01 0.13 0.05 -0.01 -0.04 0.00 0.01 0.11 0.04 16 17 18 A A A Frequencies -- 530.8571 563.0936 610.1244 Red. masses -- 2.0830 2.6446 2.0543 Frc consts -- 0.3459 0.4940 0.4506 IR Inten -- 7.5641 22.4989 20.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 -0.05 0.03 0.15 -0.06 0.02 0.02 -0.01 2 1 0.06 0.08 -0.05 -0.03 0.11 -0.08 0.00 -0.09 -0.01 3 1 0.09 0.17 -0.07 -0.05 0.06 -0.10 0.06 0.07 -0.05 4 1 0.10 0.12 -0.08 0.02 0.32 -0.14 0.06 0.01 -0.06 5 6 0.03 0.09 -0.01 0.12 0.06 0.04 -0.01 0.03 0.04 6 6 0.07 -0.10 0.07 0.04 0.02 0.13 0.15 -0.16 -0.12 7 1 -0.23 0.18 0.09 0.09 -0.10 0.11 -0.29 0.50 -0.05 8 1 -0.12 -0.29 -0.21 0.10 0.27 0.17 -0.08 -0.07 -0.14 9 6 0.01 -0.10 0.01 -0.08 0.00 0.02 -0.03 0.08 -0.03 10 1 -0.06 -0.39 -0.10 -0.18 -0.05 0.04 -0.06 0.38 0.13 11 1 -0.17 0.10 -0.18 0.06 0.04 -0.06 0.03 -0.19 0.27 12 6 0.04 0.07 0.00 -0.12 -0.08 0.01 -0.08 0.00 -0.01 13 1 0.23 0.22 -0.10 -0.28 -0.18 0.09 -0.31 -0.11 0.12 14 1 -0.15 0.04 -0.20 -0.01 0.01 0.19 0.15 -0.03 0.16 15 6 -0.06 0.00 0.00 0.07 -0.08 -0.01 -0.05 0.03 -0.01 16 1 -0.24 0.06 0.01 -0.11 -0.05 -0.08 -0.11 0.03 -0.06 17 1 -0.05 -0.09 0.01 -0.01 -0.10 -0.04 -0.14 0.05 -0.05 18 1 -0.02 -0.13 0.03 0.18 -0.29 -0.02 0.03 -0.08 -0.04 19 8 -0.01 -0.07 -0.01 -0.11 -0.07 -0.05 0.01 0.00 0.08 20 1 -0.09 -0.28 -0.01 0.08 0.41 -0.18 -0.02 -0.08 0.11 21 8 -0.05 0.04 0.07 0.07 -0.05 -0.07 0.03 -0.03 -0.02 22 8 -0.01 -0.03 -0.02 0.01 0.04 0.03 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 763.5416 857.1669 896.1954 Red. masses -- 3.6288 2.9651 1.8610 Frc consts -- 1.2465 1.2836 0.8807 IR Inten -- 5.9469 3.3581 3.9448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.16 0.04 0.00 0.08 -0.06 -0.01 0.04 -0.05 2 1 -0.01 -0.07 0.06 0.12 0.20 -0.02 0.10 0.18 -0.01 3 1 -0.04 -0.16 0.12 0.11 0.20 0.00 0.08 0.13 0.03 4 1 -0.07 -0.25 0.13 0.00 -0.12 0.08 -0.03 -0.14 0.09 5 6 0.01 0.00 -0.03 -0.09 -0.03 -0.06 -0.06 -0.03 -0.02 6 6 0.16 -0.04 0.22 -0.05 -0.08 0.01 -0.03 -0.02 0.15 7 1 0.05 0.07 0.23 -0.20 -0.12 0.00 0.10 0.01 0.17 8 1 -0.01 0.03 -0.02 -0.05 0.00 -0.06 0.00 -0.07 0.03 9 6 0.02 0.16 0.06 -0.08 0.19 0.09 0.04 -0.06 -0.11 10 1 -0.18 -0.21 -0.03 -0.07 -0.17 -0.09 -0.22 0.29 0.16 11 1 0.08 0.41 -0.25 -0.40 0.43 -0.13 0.26 -0.30 0.14 12 6 -0.01 0.01 -0.02 0.17 0.07 0.00 0.05 0.09 -0.09 13 1 -0.12 -0.12 0.03 0.12 -0.19 -0.02 -0.37 -0.01 0.16 14 1 0.13 -0.02 0.08 0.30 0.03 0.07 0.46 0.02 0.18 15 6 -0.17 0.13 -0.01 0.06 -0.08 -0.02 0.01 -0.04 -0.02 16 1 -0.25 0.17 0.02 0.18 -0.10 0.04 0.12 -0.05 0.04 17 1 -0.13 0.09 0.01 0.15 -0.07 0.02 0.10 -0.02 0.02 18 1 -0.22 0.15 0.03 -0.04 0.07 0.01 -0.09 0.11 0.02 19 8 0.05 -0.03 -0.18 -0.03 0.01 0.09 -0.01 -0.01 -0.02 20 1 0.06 -0.02 -0.16 -0.03 0.01 0.16 0.00 0.00 0.01 21 8 0.03 -0.04 -0.05 0.01 -0.08 -0.13 -0.02 0.04 0.04 22 8 0.00 -0.01 0.02 0.00 -0.06 0.06 -0.01 -0.04 0.01 22 23 24 A A A Frequencies -- 922.1940 937.9927 958.2372 Red. masses -- 2.6021 1.5559 3.7932 Frc consts -- 1.3038 0.8065 2.0521 IR Inten -- 3.7678 1.1909 10.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.08 0.11 0.03 -0.07 0.00 -0.03 -0.04 2 1 -0.18 -0.27 0.02 0.00 0.47 -0.12 0.04 0.17 -0.03 3 1 -0.14 -0.22 -0.06 -0.21 -0.34 0.17 -0.03 -0.07 0.08 4 1 0.06 0.31 -0.17 -0.08 0.33 0.01 -0.06 -0.10 0.08 5 6 0.11 0.04 0.07 0.05 -0.11 0.01 -0.01 0.00 -0.09 6 6 -0.09 0.03 -0.05 0.00 0.00 -0.01 0.08 0.06 -0.03 7 1 -0.08 -0.11 -0.07 0.03 0.02 0.00 0.10 0.08 -0.03 8 1 -0.02 -0.02 0.03 0.01 0.01 0.01 -0.04 0.00 0.03 9 6 -0.07 -0.08 -0.01 -0.01 0.00 0.00 0.17 -0.10 0.04 10 1 -0.10 0.06 0.06 0.01 0.01 0.00 0.21 -0.21 -0.03 11 1 -0.28 -0.20 0.17 -0.03 -0.01 0.02 0.26 0.05 -0.14 12 6 0.11 0.15 -0.01 0.01 -0.01 0.00 -0.20 0.14 0.05 13 1 -0.06 -0.07 0.05 0.03 0.00 -0.01 -0.08 0.05 -0.05 14 1 0.26 0.23 0.19 -0.01 -0.01 -0.01 -0.37 0.42 0.19 15 6 -0.02 0.08 0.04 -0.12 0.01 0.04 -0.01 -0.02 -0.06 16 1 -0.20 0.09 -0.09 0.31 -0.15 -0.03 0.02 0.03 0.10 17 1 -0.22 0.09 -0.05 -0.23 0.35 -0.04 0.22 -0.13 0.05 18 1 0.18 -0.20 -0.03 -0.13 0.28 -0.11 -0.20 0.17 0.05 19 8 0.03 0.00 -0.07 0.00 -0.01 0.03 -0.04 0.00 0.09 20 1 0.00 -0.06 -0.13 -0.01 -0.01 -0.05 -0.02 0.06 0.07 21 8 -0.02 0.01 -0.11 0.00 0.00 0.00 0.01 0.09 -0.17 22 8 -0.01 -0.11 0.09 0.00 0.00 0.00 -0.01 -0.16 0.15 25 26 27 A A A Frequencies -- 985.0300 1016.9098 1041.5203 Red. masses -- 2.2129 1.3048 1.5439 Frc consts -- 1.2650 0.7950 0.9867 IR Inten -- 36.7883 0.2731 8.3189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.02 0.04 0.03 0.10 -0.02 0.00 -0.03 2 1 0.01 -0.18 0.04 -0.21 -0.37 0.03 0.06 0.08 0.00 3 1 0.15 0.32 -0.16 -0.08 -0.07 -0.18 0.04 0.06 0.03 4 1 0.08 -0.04 -0.06 0.13 0.40 -0.25 -0.02 -0.11 0.05 5 6 -0.14 -0.02 0.11 -0.02 0.01 0.01 0.00 -0.01 0.02 6 6 0.03 0.00 -0.01 0.02 -0.02 0.00 0.08 0.06 0.03 7 1 0.13 0.17 0.03 -0.05 -0.01 0.00 0.47 0.41 0.12 8 1 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.02 -0.01 9 6 0.03 0.00 0.00 0.00 0.00 0.01 -0.12 -0.04 -0.04 10 1 0.14 -0.01 -0.04 -0.06 -0.05 0.01 0.05 0.19 0.01 11 1 0.02 0.01 0.00 0.00 0.03 -0.02 -0.31 -0.26 0.26 12 6 -0.04 0.01 0.04 0.00 0.00 -0.01 0.07 -0.01 0.09 13 1 0.09 0.01 -0.05 -0.05 -0.01 0.02 0.27 0.05 -0.04 14 1 -0.18 0.09 0.00 0.05 -0.02 0.01 -0.19 0.06 -0.06 15 6 0.00 -0.09 0.10 -0.03 -0.06 -0.08 -0.01 0.00 -0.06 16 1 0.46 -0.31 -0.11 0.22 -0.05 0.18 -0.04 0.06 0.10 17 1 -0.29 0.34 -0.07 0.33 -0.09 0.09 0.18 -0.12 0.05 18 1 0.16 0.03 -0.15 -0.37 0.38 0.06 -0.18 0.11 0.06 19 8 0.06 0.00 -0.16 0.00 0.01 -0.01 -0.01 0.00 -0.01 20 1 0.06 -0.06 0.12 0.00 0.02 -0.04 0.00 0.02 -0.10 21 8 0.00 0.02 -0.05 0.00 -0.01 0.01 -0.01 -0.03 -0.04 22 8 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1075.8970 1133.5446 1148.8122 Red. masses -- 7.2419 2.3767 2.0056 Frc consts -- 4.9390 1.7993 1.5595 IR Inten -- 20.2052 1.0535 37.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.06 -0.02 0.10 -0.08 0.00 2 1 -0.01 -0.03 0.00 0.00 0.09 -0.02 -0.15 0.19 -0.09 3 1 0.00 0.00 -0.02 -0.06 -0.14 0.10 -0.25 -0.48 0.17 4 1 0.03 0.06 -0.03 -0.08 -0.09 0.09 -0.10 0.27 0.05 5 6 0.02 -0.03 0.02 -0.04 0.12 -0.02 -0.14 0.17 -0.01 6 6 -0.02 -0.06 0.03 0.12 0.13 -0.09 -0.01 -0.05 0.06 7 1 -0.04 -0.01 0.04 0.19 0.22 -0.08 -0.03 -0.01 0.07 8 1 -0.07 0.01 -0.05 0.00 -0.03 0.03 0.00 0.01 -0.01 9 6 -0.14 0.10 -0.05 -0.07 -0.10 0.15 -0.01 0.03 -0.07 10 1 -0.04 0.15 -0.06 -0.33 -0.40 0.11 0.06 0.17 -0.03 11 1 0.15 0.01 -0.02 -0.32 0.04 0.03 0.12 -0.06 0.02 12 6 0.07 -0.39 -0.12 0.01 -0.03 -0.13 0.01 -0.01 0.06 13 1 0.33 -0.26 -0.25 -0.27 -0.19 0.02 0.13 0.08 0.00 14 1 0.02 -0.37 -0.18 0.28 -0.02 0.10 -0.12 -0.01 -0.06 15 6 -0.01 0.02 -0.03 0.01 -0.05 0.02 0.07 -0.03 0.00 16 1 -0.09 0.07 0.04 0.18 -0.12 -0.01 0.01 -0.02 -0.01 17 1 0.08 -0.08 0.02 0.00 0.08 0.00 0.08 -0.09 0.00 18 1 -0.07 0.01 0.05 0.04 0.06 -0.06 0.12 -0.12 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 20 1 0.00 0.03 -0.10 0.01 0.00 0.28 0.00 -0.04 0.53 21 8 0.03 0.45 -0.03 0.01 0.04 0.06 0.00 -0.01 -0.03 22 8 0.00 -0.17 0.17 0.00 -0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1204.0000 1240.3507 1258.0070 Red. masses -- 2.1221 1.6737 1.9676 Frc consts -- 1.8124 1.5171 1.8346 IR Inten -- 26.8524 6.6020 11.0332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.01 0.02 0.03 0.05 -0.01 -0.02 -0.07 2 1 0.05 -0.17 0.06 -0.09 -0.10 0.01 0.13 0.22 -0.03 3 1 0.04 0.07 0.01 -0.03 0.00 -0.14 0.05 0.02 0.18 4 1 -0.02 -0.29 0.08 0.09 0.14 -0.13 -0.12 -0.09 0.14 5 6 0.13 0.17 -0.10 -0.05 -0.11 -0.12 0.00 0.04 0.23 6 6 0.05 0.02 0.03 0.05 0.03 -0.02 0.00 -0.01 -0.09 7 1 -0.35 -0.28 -0.06 0.15 0.14 0.01 -0.24 -0.11 -0.13 8 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 9 6 -0.06 -0.01 -0.07 -0.11 -0.02 0.03 -0.06 0.00 0.02 10 1 -0.20 0.14 0.06 -0.26 -0.02 0.09 -0.09 -0.05 0.01 11 1 0.24 -0.11 -0.01 0.67 0.06 -0.22 0.55 0.07 -0.18 12 6 0.05 -0.02 0.07 0.08 0.00 0.02 0.05 0.00 -0.01 13 1 0.12 0.16 0.06 0.06 0.03 0.04 0.03 -0.05 -0.01 14 1 -0.15 0.05 -0.03 -0.14 0.29 0.12 -0.14 0.37 0.18 15 6 -0.06 -0.09 0.05 0.02 0.03 0.03 0.00 -0.01 -0.07 16 1 0.36 -0.23 -0.02 -0.13 0.03 -0.11 0.02 0.07 0.18 17 1 -0.06 0.30 0.00 -0.15 -0.02 -0.04 0.22 -0.09 0.05 18 1 -0.03 0.25 -0.16 0.10 -0.09 0.00 -0.15 0.03 0.09 19 8 -0.01 -0.01 0.04 -0.01 0.02 0.02 0.02 -0.01 -0.04 20 1 -0.02 -0.01 -0.05 -0.01 -0.01 0.19 0.02 0.01 -0.16 21 8 -0.01 -0.01 -0.03 -0.02 -0.02 0.01 -0.01 -0.02 0.02 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1286.2992 1338.2497 1373.5471 Red. masses -- 1.2952 1.2787 1.2742 Frc consts -- 1.2626 1.3493 1.4164 IR Inten -- 6.4488 12.4270 43.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.02 0.00 0.03 -0.02 0.00 2 1 0.02 0.06 -0.01 -0.01 0.00 0.00 -0.10 0.04 -0.04 3 1 0.02 0.03 0.01 -0.01 -0.03 0.02 -0.01 -0.04 -0.02 4 1 -0.01 0.03 0.00 -0.02 0.00 0.01 -0.05 0.07 0.04 5 6 -0.03 -0.05 0.05 0.00 0.07 -0.01 -0.09 0.05 -0.02 6 6 0.03 0.05 -0.03 -0.06 -0.06 -0.02 -0.03 -0.02 -0.01 7 1 -0.14 -0.09 -0.07 0.34 0.27 0.06 0.12 0.10 0.02 8 1 -0.01 0.08 -0.06 -0.01 0.09 -0.06 -0.01 0.12 -0.08 9 6 0.04 -0.01 0.00 -0.06 -0.01 0.07 0.07 0.02 -0.03 10 1 -0.48 -0.12 0.17 0.39 -0.04 -0.13 -0.50 0.02 0.20 11 1 0.00 -0.02 0.02 0.33 0.09 -0.12 -0.09 0.06 -0.04 12 6 0.01 -0.02 0.08 0.01 0.02 0.00 -0.01 -0.01 0.02 13 1 -0.13 0.54 0.27 -0.18 0.32 0.17 0.16 -0.14 -0.10 14 1 0.09 -0.42 -0.25 0.22 -0.29 -0.14 -0.09 0.11 0.07 15 6 0.01 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.03 16 1 -0.07 0.05 0.02 0.13 -0.06 -0.01 0.09 -0.06 -0.08 17 1 0.01 -0.05 -0.01 0.07 -0.01 0.05 0.05 -0.07 0.05 18 1 -0.03 -0.02 0.05 0.08 -0.05 -0.06 0.14 -0.09 -0.07 19 8 0.00 0.01 -0.01 0.01 -0.01 0.02 0.04 -0.02 0.04 20 1 0.00 0.00 0.06 0.01 0.01 -0.34 0.02 0.02 -0.68 21 8 -0.01 0.01 -0.07 -0.01 0.00 -0.02 -0.01 0.00 0.02 22 8 0.01 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1389.8915 1400.9988 1414.1133 Red. masses -- 1.2564 1.2757 1.5143 Frc consts -- 1.4300 1.4753 1.7842 IR Inten -- 6.3153 20.3927 13.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.02 0.08 -0.03 0.04 0.04 -0.02 2 1 -0.06 -0.07 -0.02 -0.05 -0.35 -0.02 -0.20 -0.16 -0.08 3 1 -0.05 -0.06 0.00 -0.20 -0.20 0.13 -0.09 -0.11 0.02 4 1 -0.01 -0.03 0.05 0.00 -0.26 0.18 -0.08 -0.08 0.21 5 6 -0.03 -0.01 -0.02 0.01 -0.04 0.01 -0.10 -0.02 0.00 6 6 0.03 0.01 0.03 0.01 0.01 0.00 0.11 0.08 0.02 7 1 -0.11 -0.10 0.00 -0.03 -0.02 -0.01 -0.36 -0.28 -0.07 8 1 -0.03 0.17 -0.15 0.02 -0.08 0.08 -0.02 0.19 -0.14 9 6 0.02 0.02 0.01 0.00 -0.01 0.00 -0.07 -0.03 0.00 10 1 0.22 0.00 -0.09 -0.05 0.00 0.02 0.31 -0.07 -0.18 11 1 -0.26 -0.02 0.11 0.02 -0.01 0.00 0.11 -0.18 0.13 12 6 0.05 -0.09 -0.07 -0.01 0.01 0.01 -0.02 0.06 0.01 13 1 -0.32 0.48 0.26 0.04 -0.07 -0.03 0.04 -0.22 -0.08 14 1 -0.25 0.45 0.21 0.02 -0.06 -0.03 0.13 -0.22 -0.14 15 6 0.00 0.01 0.01 -0.09 0.07 -0.01 0.04 0.00 0.01 16 1 0.06 -0.02 -0.04 0.41 -0.11 -0.04 -0.09 0.01 -0.06 17 1 0.00 -0.08 0.01 0.33 -0.29 0.20 -0.18 -0.04 -0.08 18 1 0.04 -0.06 0.00 0.23 -0.35 -0.11 -0.08 0.05 0.10 19 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.02 20 1 0.00 0.01 -0.12 0.00 0.00 0.14 0.02 0.02 -0.37 21 8 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 22 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1422.5961 1437.4922 1477.1467 Red. masses -- 1.2594 1.1424 1.0857 Frc consts -- 1.5017 1.3909 1.3958 IR Inten -- 10.5849 32.7979 2.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.01 2 1 0.09 0.45 0.05 0.13 -0.13 0.04 0.15 -0.06 0.05 3 1 0.24 0.26 -0.20 -0.02 -0.02 0.15 0.01 0.01 0.16 4 1 0.04 0.31 -0.28 0.01 0.00 -0.02 0.00 0.08 -0.06 5 6 -0.02 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.01 0.01 6 6 0.05 0.04 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 7 1 -0.18 -0.15 -0.02 0.09 0.06 0.01 -0.04 -0.02 -0.01 8 1 -0.02 0.11 -0.11 -0.10 0.70 -0.58 0.00 0.00 0.01 9 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 0.01 10 1 0.13 -0.03 -0.08 -0.08 -0.01 0.03 0.07 0.42 0.19 11 1 0.01 -0.09 0.08 0.04 0.01 -0.02 -0.14 0.27 -0.32 12 6 0.00 0.02 0.00 -0.01 0.02 0.00 0.05 0.02 0.01 13 1 0.00 -0.08 -0.02 0.07 -0.11 -0.07 -0.31 -0.27 0.18 14 1 0.02 -0.05 -0.05 0.03 -0.02 0.00 -0.29 -0.05 -0.33 15 6 -0.06 0.05 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 16 1 0.27 -0.09 -0.06 -0.01 0.01 0.03 0.07 -0.07 -0.18 17 1 0.22 -0.21 0.14 0.02 0.04 0.00 -0.13 -0.22 -0.04 18 1 0.18 -0.23 -0.10 -0.01 0.02 -0.01 -0.10 0.07 0.09 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.02 -0.01 -0.01 0.23 0.00 -0.01 -0.02 21 8 0.00 0.00 0.01 -0.03 -0.01 0.04 0.00 0.01 0.00 22 8 0.01 -0.01 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1478.6626 1486.5167 1491.5910 Red. masses -- 1.0553 1.1178 1.0503 Frc consts -- 1.3595 1.4553 1.3768 IR Inten -- 4.8703 6.1572 2.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 0.03 2 1 -0.36 0.14 -0.12 -0.13 0.06 -0.04 0.06 0.19 0.03 3 1 0.00 0.02 -0.35 0.02 0.03 -0.12 -0.19 -0.17 -0.27 4 1 -0.04 -0.16 0.18 -0.03 -0.04 0.07 0.24 -0.27 -0.16 5 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 0.00 -0.08 -0.05 -0.02 0.03 0.02 0.00 8 1 -0.01 0.07 -0.06 -0.01 0.04 -0.04 0.00 0.05 -0.03 9 6 0.00 -0.02 0.00 -0.02 -0.07 0.01 0.01 0.01 0.00 10 1 0.02 0.13 0.06 0.11 0.45 0.20 -0.05 -0.05 -0.01 11 1 -0.04 0.09 -0.10 -0.15 0.28 -0.34 0.02 -0.02 0.03 12 6 0.03 0.01 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.20 -0.18 0.11 0.32 0.30 -0.17 -0.01 -0.03 0.01 14 1 -0.19 -0.03 -0.20 0.35 -0.01 0.32 -0.03 0.00 -0.02 15 6 -0.02 -0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 -0.03 16 1 -0.11 0.14 0.36 0.04 0.00 0.04 0.34 0.00 0.25 17 1 0.23 0.41 0.06 -0.02 -0.01 -0.01 -0.33 -0.06 -0.17 18 1 0.16 -0.15 -0.13 -0.03 -0.05 0.05 -0.23 -0.30 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 0.00 -0.03 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1504.1266 1513.9497 3042.2412 Red. masses -- 1.1024 1.0564 1.0606 Frc consts -- 1.4695 1.4266 5.7834 IR Inten -- 2.5620 6.3027 15.2918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 2 1 0.49 -0.06 0.16 -0.04 -0.25 -0.02 0.00 0.00 0.01 3 1 -0.19 -0.20 0.24 0.26 0.24 0.35 0.01 -0.01 0.00 4 1 0.24 0.01 -0.35 -0.30 0.37 0.16 -0.01 0.00 0.00 5 6 -0.06 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 6 6 0.03 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.08 -0.06 -0.01 0.02 0.01 0.01 0.00 0.00 -0.02 8 1 0.01 -0.04 0.05 0.00 -0.06 0.03 0.00 0.00 0.00 9 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 10 1 0.06 0.09 0.02 -0.01 -0.02 -0.01 -0.17 0.18 -0.43 11 1 -0.04 0.03 -0.05 -0.01 -0.01 0.02 0.12 0.62 0.56 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.06 0.02 -0.09 14 1 0.04 -0.01 0.02 -0.01 0.01 0.00 -0.07 -0.09 0.09 15 6 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 16 1 -0.13 0.13 0.29 0.21 0.07 0.38 -0.01 -0.02 0.01 17 1 0.18 0.35 0.04 -0.13 0.18 -0.09 0.01 0.00 -0.02 18 1 0.17 -0.14 -0.12 -0.06 -0.35 0.23 0.02 0.01 0.02 19 8 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3042.8023 3051.5216 3066.9584 Red. masses -- 1.0358 1.0342 1.0579 Frc consts -- 5.6502 5.6740 5.8631 IR Inten -- 18.9665 15.9165 41.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.17 0.03 0.54 -0.03 0.01 0.09 0.00 0.00 0.00 3 1 0.49 -0.42 -0.05 0.09 -0.08 -0.01 0.01 0.00 0.00 4 1 -0.36 -0.14 -0.27 -0.06 -0.03 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.06 0.07 -0.15 11 1 0.00 -0.02 -0.01 0.00 0.02 0.02 0.01 0.08 0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.37 -0.11 0.60 14 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.34 0.40 -0.42 15 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 16 1 -0.03 -0.08 0.03 0.17 0.48 -0.17 0.00 0.01 0.00 17 1 0.04 -0.01 -0.09 -0.21 0.04 0.50 0.00 0.00 0.01 18 1 0.07 0.04 0.07 -0.42 -0.22 -0.39 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3098.3205 3116.0498 3126.5581 Red. masses -- 1.1017 1.1018 1.1086 Frc consts -- 6.2312 6.3032 6.3851 IR Inten -- 4.1182 26.1965 12.3502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.03 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.18 0.02 0.60 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 -0.54 0.48 0.04 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.18 -0.09 -0.16 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.08 0.00 0.00 -0.03 0.00 0.01 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.03 10 1 0.27 -0.31 0.67 0.00 0.00 0.00 0.11 -0.12 0.26 11 1 0.06 0.36 0.31 0.00 0.00 0.00 0.02 0.11 0.10 12 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.04 -0.08 13 1 -0.09 0.02 -0.14 0.00 0.00 0.00 0.36 -0.10 0.56 14 1 0.16 0.19 -0.19 0.00 0.00 0.00 -0.34 -0.39 0.40 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.02 0.00 -0.05 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3130.3585 3135.8643 3139.0628 Red. masses -- 1.1029 1.1021 1.1032 Frc consts -- 6.3678 6.3856 6.4047 IR Inten -- 4.3873 29.1055 22.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.04 -0.01 -0.06 -0.01 -0.01 -0.02 2 1 0.07 -0.01 -0.21 -0.14 0.02 0.40 -0.06 0.01 0.17 3 1 -0.06 0.06 0.01 0.10 -0.09 -0.02 -0.01 0.00 0.00 4 1 -0.30 -0.13 -0.23 0.54 0.23 0.40 0.16 0.07 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 -0.03 -0.05 -0.05 -0.03 -0.04 -0.01 0.03 0.04 -0.07 16 1 0.11 0.35 -0.14 0.12 0.37 -0.13 -0.18 -0.56 0.18 17 1 -0.17 0.02 0.35 0.00 -0.01 -0.01 -0.29 0.06 0.66 18 1 0.47 0.24 0.43 0.24 0.11 0.22 0.09 0.05 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3172.6872 3647.9860 3803.2364 Red. masses -- 1.0880 1.0683 1.0667 Frc consts -- 6.4525 8.3762 9.0911 IR Inten -- 14.8391 65.3467 110.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.15 0.97 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.92 -0.12 -0.37 0.03 0.00 -0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 20 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.93 -0.37 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.06 0.01 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.562541628.442251883.78372 X 0.99950 0.03127 -0.00414 Y -0.03134 0.99932 -0.01919 Z 0.00353 0.01931 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12121 0.05319 0.04598 Rotational constants (GHZ): 2.52566 1.10826 0.95804 Zero-point vibrational energy 496545.1 (Joules/Mol) 118.67713 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.13 133.94 149.60 178.50 334.81 (Kelvin) 343.19 370.19 412.97 484.67 504.38 560.64 580.31 639.15 657.77 720.83 763.78 810.17 877.83 1098.56 1233.27 1289.42 1326.83 1349.56 1378.69 1417.24 1463.10 1498.51 1547.97 1630.92 1652.88 1732.29 1784.59 1809.99 1850.70 1925.44 1976.23 1999.74 2015.72 2034.59 2046.80 2068.23 2125.28 2127.46 2138.76 2146.06 2164.10 2178.23 4377.10 4377.91 4390.45 4412.66 4457.79 4483.30 4498.41 4503.88 4511.80 4516.41 4564.78 5248.63 5472.00 Zero-point correction= 0.189124 (Hartree/Particle) Thermal correction to Energy= 0.200166 Thermal correction to Enthalpy= 0.201110 Thermal correction to Gibbs Free Energy= 0.152596 Sum of electronic and zero-point Energies= -461.829142 Sum of electronic and thermal Energies= -461.818100 Sum of electronic and thermal Enthalpies= -461.817156 Sum of electronic and thermal Free Energies= -461.865670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.606 41.114 102.107 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.173 Vibrational 123.829 35.153 30.986 Vibration 1 0.597 1.971 4.329 Vibration 2 0.602 1.954 3.594 Vibration 3 0.605 1.946 3.378 Vibration 4 0.610 1.929 3.036 Vibration 5 0.653 1.791 1.858 Vibration 6 0.657 1.782 1.814 Vibration 7 0.667 1.750 1.680 Vibration 8 0.684 1.698 1.491 Vibration 9 0.718 1.602 1.227 Vibration 10 0.727 1.574 1.164 Vibration 11 0.758 1.492 1.001 Vibration 12 0.769 1.463 0.950 Vibration 13 0.804 1.374 0.813 Vibration 14 0.815 1.345 0.774 Vibration 15 0.856 1.248 0.656 Vibration 16 0.886 1.182 0.585 Vibration 17 0.919 1.111 0.518 Vibration 18 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.646873D-70 -70.189181 -161.616561 Total V=0 0.633372D+17 16.801659 38.687249 Vib (Bot) 0.101126D-83 -83.995135 -193.405946 Vib (Bot) 1 0.322345D+01 0.508321 1.170452 Vib (Bot) 2 0.220742D+01 0.343884 0.791823 Vib (Bot) 3 0.197223D+01 0.294957 0.679163 Vib (Bot) 4 0.164563D+01 0.216332 0.498122 Vib (Bot) 5 0.845386D+00 -0.072945 -0.167962 Vib (Bot) 6 0.822578D+00 -0.084823 -0.195312 Vib (Bot) 7 0.755900D+00 -0.121535 -0.279846 Vib (Bot) 8 0.667323D+00 -0.175664 -0.404481 Vib (Bot) 9 0.552311D+00 -0.257817 -0.593644 Vib (Bot) 10 0.526102D+00 -0.278930 -0.642261 Vib (Bot) 11 0.460839D+00 -0.336451 -0.774707 Vib (Bot) 12 0.440822D+00 -0.355736 -0.819113 Vib (Bot) 13 0.387834D+00 -0.411354 -0.947178 Vib (Bot) 14 0.372915D+00 -0.428390 -0.986405 Vib (Bot) 15 0.327753D+00 -0.484453 -1.115494 Vib (Bot) 16 0.301025D+00 -0.521397 -1.200562 Vib (Bot) 17 0.275183D+00 -0.560378 -1.290318 Vib (Bot) 18 0.242185D+00 -0.615853 -1.418054 Vib (V=0) 0.990158D+03 2.995704 6.897864 Vib (V=0) 1 0.376200D+01 0.575418 1.324950 Vib (V=0) 2 0.276334D+01 0.441434 1.016439 Vib (V=0) 3 0.253462D+01 0.403913 0.930043 Vib (V=0) 4 0.221991D+01 0.346335 0.797467 Vib (V=0) 5 0.148218D+01 0.170901 0.393514 Vib (V=0) 6 0.146262D+01 0.165131 0.380228 Vib (V=0) 7 0.140630D+01 0.148079 0.340964 Vib (V=0) 8 0.133386D+01 0.125110 0.288076 Vib (V=0) 9 0.124501D+01 0.095175 0.219147 Vib (V=0) 10 0.122580D+01 0.088419 0.203592 Vib (V=0) 11 0.117998D+01 0.071875 0.165497 Vib (V=0) 12 0.116658D+01 0.066913 0.154073 Vib (V=0) 13 0.113278D+01 0.054147 0.124678 Vib (V=0) 14 0.112375D+01 0.050670 0.116672 Vib (V=0) 15 0.109785D+01 0.040542 0.093352 Vib (V=0) 16 0.108362D+01 0.034878 0.080310 Vib (V=0) 17 0.107072D+01 0.029677 0.068335 Vib (V=0) 18 0.105557D+01 0.023485 0.054077 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.529991D+06 5.724268 13.180615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006833 -0.000009330 -0.000003969 2 1 0.000003416 -0.000002978 -0.000003724 3 1 0.000000983 0.000004057 -0.000001974 4 1 0.000002231 0.000001880 0.000000776 5 6 -0.000018133 -0.000001418 0.000004969 6 6 -0.000005949 -0.000003549 0.000004042 7 1 0.000004078 -0.000003726 0.000000915 8 1 -0.000009509 0.000004773 -0.000001237 9 6 0.000005619 0.000012481 -0.000001729 10 1 0.000001326 -0.000003424 0.000003491 11 1 -0.000005207 -0.000002733 0.000001633 12 6 -0.000004690 -0.000014010 -0.000000430 13 1 0.000003951 0.000004492 -0.000003269 14 1 -0.000005584 0.000003396 -0.000000984 15 6 0.000002749 0.000002303 0.000004130 16 1 -0.000005737 -0.000002800 0.000004564 17 1 0.000000200 -0.000003551 0.000001541 18 1 0.000001576 -0.000001870 0.000005686 19 8 0.000015565 -0.000004792 -0.000001069 20 1 -0.000009344 0.000005294 -0.000005798 21 8 0.000003421 0.000028224 -0.000009639 22 8 0.000012205 -0.000012719 0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028224 RMS 0.000006874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013784 RMS 0.000003424 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00250 0.00295 0.00371 0.00477 Eigenvalues --- 0.00686 0.01287 0.01899 0.03448 0.04261 Eigenvalues --- 0.04392 0.04435 0.04448 0.04483 0.04595 Eigenvalues --- 0.04749 0.04975 0.06340 0.07008 0.07362 Eigenvalues --- 0.07783 0.09849 0.10780 0.11907 0.12019 Eigenvalues --- 0.12341 0.12551 0.14037 0.14220 0.14840 Eigenvalues --- 0.14948 0.16967 0.18261 0.19187 0.19476 Eigenvalues --- 0.20223 0.21615 0.24140 0.27224 0.27790 Eigenvalues --- 0.28984 0.29822 0.31838 0.33252 0.33427 Eigenvalues --- 0.33692 0.34002 0.34125 0.34193 0.34245 Eigenvalues --- 0.34313 0.34612 0.34715 0.35087 0.35640 Eigenvalues --- 0.38807 0.42475 0.44290 0.49235 0.52118 Angle between quadratic step and forces= 73.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06141 0.00000 0.00000 0.00001 0.00001 2.06142 R2 2.06302 0.00000 0.00000 0.00002 0.00002 2.06303 R3 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 R4 2.89411 0.00000 0.00000 0.00002 0.00002 2.89413 R5 2.84181 0.00000 0.00000 -0.00001 -0.00001 2.84180 R6 2.89545 0.00000 0.00000 0.00002 0.00002 2.89547 R7 2.68894 -0.00001 0.00000 -0.00004 -0.00004 2.68890 R8 2.04875 0.00000 0.00000 0.00000 0.00000 2.04874 R9 2.81393 -0.00001 0.00000 -0.00002 -0.00002 2.81390 R10 1.83574 -0.00001 0.00000 -0.00003 -0.00003 1.83571 R11 2.06172 0.00000 0.00000 0.00002 0.00002 2.06174 R12 2.06590 0.00000 0.00000 0.00001 0.00001 2.06590 R13 2.91245 0.00000 0.00000 0.00000 0.00000 2.91245 R14 2.05999 0.00000 0.00000 -0.00001 -0.00001 2.05998 R15 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R16 2.68328 0.00001 0.00000 0.00007 0.00007 2.68335 R17 2.05853 0.00000 0.00000 0.00001 0.00001 2.05854 R18 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 R19 2.06063 0.00000 0.00000 0.00001 0.00001 2.06063 R20 1.81990 0.00001 0.00000 0.00002 0.00002 1.81993 R21 2.68915 -0.00001 0.00000 -0.00006 -0.00006 2.68908 A1 1.89325 0.00000 0.00000 0.00000 0.00000 1.89324 A2 1.89828 0.00000 0.00000 0.00001 0.00001 1.89829 A3 1.94009 0.00000 0.00000 0.00002 0.00002 1.94010 A4 1.88024 0.00000 0.00000 -0.00005 -0.00005 1.88019 A5 1.93668 0.00000 0.00000 0.00002 0.00002 1.93670 A6 1.91388 0.00000 0.00000 0.00001 0.00001 1.91388 A7 1.93303 0.00000 0.00000 0.00001 0.00001 1.93304 A8 1.91848 0.00000 0.00000 -0.00004 -0.00004 1.91844 A9 1.91775 0.00000 0.00000 0.00002 0.00002 1.91777 A10 1.91606 0.00000 0.00000 -0.00001 -0.00001 1.91604 A11 1.93805 0.00000 0.00000 0.00003 0.00003 1.93808 A12 1.83829 0.00000 0.00000 -0.00001 -0.00001 1.83828 A13 2.05559 0.00000 0.00000 -0.00003 -0.00003 2.05556 A14 2.11471 0.00000 0.00000 0.00000 0.00000 2.11471 A15 2.09093 0.00000 0.00000 0.00002 0.00002 2.09095 A16 1.89793 0.00000 0.00000 0.00002 0.00002 1.89795 A17 1.93358 0.00000 0.00000 0.00002 0.00002 1.93360 A18 1.98852 -0.00001 0.00000 -0.00002 -0.00002 1.98850 A19 1.88312 0.00000 0.00000 -0.00003 -0.00003 1.88309 A20 1.88468 0.00000 0.00000 0.00006 0.00006 1.88474 A21 1.87275 0.00000 0.00000 -0.00004 -0.00004 1.87271 A22 1.95197 0.00000 0.00000 -0.00006 -0.00006 1.95191 A23 1.92262 0.00000 0.00000 0.00007 0.00007 1.92269 A24 1.96110 0.00000 0.00000 -0.00001 -0.00001 1.96110 A25 1.89955 0.00000 0.00000 0.00002 0.00002 1.89957 A26 1.88973 0.00000 0.00000 -0.00006 -0.00006 1.88967 A27 1.83428 0.00000 0.00000 0.00004 0.00004 1.83432 A28 1.92512 0.00000 0.00000 -0.00003 -0.00003 1.92509 A29 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A30 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 A31 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A32 1.89230 0.00000 0.00000 0.00000 0.00000 1.89230 A33 1.90142 0.00000 0.00000 0.00001 0.00001 1.90143 A34 1.90681 -0.00001 0.00000 -0.00006 -0.00006 1.90676 A35 1.89452 0.00000 0.00000 0.00001 0.00001 1.89453 A36 1.78547 0.00001 0.00000 0.00004 0.00004 1.78551 D1 -0.98793 0.00000 0.00000 0.00007 0.00007 -0.98787 D2 1.13241 0.00000 0.00000 0.00003 0.00003 1.13244 D3 -3.13550 0.00000 0.00000 0.00001 0.00001 -3.13549 D4 1.12058 0.00000 0.00000 0.00008 0.00008 1.12067 D5 -3.04226 0.00000 0.00000 0.00005 0.00005 -3.04222 D6 -1.02699 0.00000 0.00000 0.00003 0.00003 -1.02696 D7 -3.08755 0.00000 0.00000 0.00004 0.00004 -3.08751 D8 -0.96721 0.00000 0.00000 0.00001 0.00001 -0.96721 D9 1.04806 0.00000 0.00000 -0.00001 -0.00001 1.04805 D10 0.68389 0.00000 0.00000 0.00018 0.00018 0.68407 D11 -2.68177 0.00000 0.00000 0.00010 0.00010 -2.68167 D12 -1.43787 0.00000 0.00000 0.00023 0.00023 -1.43764 D13 1.47965 0.00000 0.00000 0.00016 0.00016 1.47980 D14 2.81967 0.00000 0.00000 0.00023 0.00023 2.81990 D15 -0.54600 0.00000 0.00000 0.00016 0.00016 -0.54584 D16 -3.12935 0.00000 0.00000 0.00013 0.00013 -3.12922 D17 -1.02204 0.00000 0.00000 0.00012 0.00012 -1.02193 D18 1.07413 0.00000 0.00000 0.00014 0.00014 1.07427 D19 -0.99890 0.00000 0.00000 0.00011 0.00011 -0.99879 D20 1.10841 0.00000 0.00000 0.00009 0.00009 1.10850 D21 -3.07860 0.00000 0.00000 0.00012 0.00012 -3.07848 D22 1.08883 0.00000 0.00000 0.00014 0.00014 1.08897 D23 -3.08705 0.00000 0.00000 0.00012 0.00012 -3.08693 D24 -0.99087 0.00000 0.00000 0.00014 0.00014 -0.99073 D25 1.38955 0.00000 0.00000 0.00009 0.00009 1.38964 D26 -0.75506 0.00000 0.00000 0.00005 0.00005 -0.75501 D27 -2.82814 0.00000 0.00000 0.00005 0.00005 -2.82809 D28 -0.30008 0.00000 0.00000 -0.00034 -0.00034 -0.30042 D29 -2.36683 0.00000 0.00000 -0.00032 -0.00032 -2.36716 D30 1.80280 0.00000 0.00000 -0.00027 -0.00027 1.80253 D31 2.61296 0.00000 0.00000 -0.00042 -0.00042 2.61255 D32 0.54621 0.00000 0.00000 -0.00041 -0.00041 0.54581 D33 -1.56734 0.00000 0.00000 -0.00035 -0.00035 -1.56769 D34 1.35376 0.00000 0.00000 0.00003 0.00003 1.35379 D35 -2.81454 0.00000 0.00000 0.00007 0.00007 -2.81447 D36 -0.77582 0.00000 0.00000 0.00016 0.00016 -0.77566 D37 -2.81913 0.00000 0.00000 0.00008 0.00008 -2.81906 D38 -0.70424 0.00000 0.00000 0.00011 0.00011 -0.70413 D39 1.33448 0.00000 0.00000 0.00020 0.00020 1.33468 D40 -0.79333 0.00000 0.00000 0.00005 0.00005 -0.79328 D41 1.32157 0.00000 0.00000 0.00009 0.00009 1.32165 D42 -2.92290 0.00000 0.00000 0.00018 0.00018 -2.92272 D43 1.55305 0.00000 0.00000 0.00020 0.00020 1.55325 D44 -0.61150 0.00000 0.00000 0.00032 0.00032 -0.61117 D45 -2.63927 0.00000 0.00000 0.00031 0.00031 -2.63896 D46 -1.23069 0.00000 0.00000 -0.00025 -0.00025 -1.23094 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-6.398353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5315 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5038 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5322 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4229 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0842 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4891 -DE/DX = 0.0 ! ! R10 R(8,22) 0.9714 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5412 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4199 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0904 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9631 -DE/DX = 0.0 ! ! R21 R(21,22) 1.423 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.475 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7636 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1589 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7299 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9635 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.657 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7542 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.9207 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.8789 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7821 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.0423 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3263 -DE/DX = 0.0 ! ! A13 A(5,6,7) 117.7769 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.1637 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.8017 -DE/DX = 0.0 ! ! A16 A(6,9,10) 108.7437 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.7861 -DE/DX = 0.0 ! ! A18 A(6,9,12) 113.934 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.8947 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.9843 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.3008 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8395 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.1583 -DE/DX = 0.0 ! ! A24 A(9,12,21) 112.3628 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.8359 -DE/DX = 0.0 ! ! A26 A(13,12,21) 108.2735 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.0966 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3014 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7863 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3727 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.969 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4206 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9432 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.2524 -DE/DX = 0.0 ! ! A35 A(12,21,22) 108.5481 -DE/DX = 0.0 ! ! A36 A(8,22,21) 102.2996 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.6043 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.8821 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.651 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 64.2046 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -174.3089 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.8421 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.9037 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.4172 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.0496 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 39.1842 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -153.6543 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -82.3839 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 84.7776 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 161.555 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -31.2835 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) -179.2988 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -58.5588 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 61.5432 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -57.2328 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 63.5072 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -176.3908 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 62.3854 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -176.8747 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -56.7726 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 79.6155 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -43.2616 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -162.0406 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -17.1935 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -135.6096 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 103.2929 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 149.7118 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 31.2957 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -89.8018 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 77.5646 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -161.2611 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -44.451 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -161.5244 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -40.3501 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 76.46 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -45.4542 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 75.7201 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -167.4698 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 88.9833 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -35.0361 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -151.2188 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) -70.5132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE121\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M037\\0,2\C,1.7671057343,1.4782814863,-0.4605715266\H,2.0991083 56,1.4489935674,-1.4992602219\H,0.9451711711,2.1922569166,-0.380098866 1\H,2.5854390035,1.8433706077,0.1586634753\C,1.3360859622,0.0899573665 ,0.0213701513\C,0.2571027861,-0.4701865161,-0.8637929846\H,0.337993264 2,-0.2962496772,-1.93083802\H,-1.0745780197,1.2949294994,-0.6785599399 \C,-0.7225111012,-1.4662489877,-0.3484925225\H,-0.3317110593,-1.897214 8849,0.5744691674\H,-0.8628813714,-2.2792511984,-1.0657557628\C,-2.113 8889535,-0.8762541966,-0.0463660512\H,-2.6954503861,-0.7228512778,-0.9 555244224\H,-2.6677194149,-1.5407036805,0.6180153145\C,2.5411447024,-0 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 9 16:23:13 2018.